Showing metabocard for monodechloroaminopyrrolnitrin (MMDBc0032847)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:02:15 UTC
Update Date2022-08-31 21:44:25 UTC
Metabolite IDMMDBc0032847
Metabolite Identification
Common Namemonodechloroaminopyrrolnitrin
DescriptionA member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560bdec0f0e0>


  Mrv1652311182123022D          

 13 14  0  0  0  0            999 V2000
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bdec0f0e0>

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3D SDF for #<Metabolite:0x0000560bdec0f0e0>

  Mrv1652311182123022D          

 13 14  0  0  0  0            999 V2000
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032847

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C(C=CC=C1Cl)C1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2

> <INCHI_KEY>
VLWKKIHFPGKVHZ-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN2

> <MOLECULAR_WEIGHT>
192.65

> <EXACT_MASS>
192.045426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.666292838909264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-(1H-pyrrol-3-yl)aniline

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.475474013

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.67757584758046

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.301129010678025

> <JCHEM_PKA_STRONGEST_BASIC>
2.436094832872043

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
55.45820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(1H-pyrrol-3-yl)aniline

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560bdec0f0e0>
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PDB for #<Metabolite:0x0000560bdec0f0e0>
HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       7.803   4.505   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       7.803   1.425   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.906  -2.485   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    5    7                                                       
CONECT    5    4   13                                                       
CONECT    6    7   13                                                       
CONECT    7    4    6    8                                                  
CONECT    8    2    7   10                                                  
CONECT    9    3   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for #<Metabolite:0x0000560bdec0f0e0>
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SMILES for #<Metabolite:0x0000560bdec0f0e0>
NC1=C(C=CC=C1Cl)C1=CNC=C1
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INCHI for #<Metabolite:0x0000560bdec0f0e0>
InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2
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Synonyms
ValueSource
2-Chloro-6-(1H-pyrrol-3-yl)benzenamineChEBI
2-Chloro-6-(pyrrol-3-yl)anilineChEBI
4-(2-Amino-3-chlorophenyl)pyrroleChEBI
4-ACPPMeSH
Molecular FormulaC10H9ClN2
Average Mass192.65
Monoisotopic Mass192.045426
IUPAC Name2-chloro-6-(1H-pyrrol-3-yl)aniline
Traditional Name2-chloro-6-(1H-pyrrol-3-yl)aniline
CAS Registry NumberNot Available
SMILES
NC1=C(C=CC=C1Cl)C1=CNC=C1
InChI Identifier
InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2
InChI KeyVLWKKIHFPGKVHZ-UHFFFAOYSA-N