3D structure for N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE (DB07226)

24778473
  -OEChem-10051720583D

40 44  0     0  0  0  0  0  0999 V2000
   -3.4756   -0.4988   -2.5593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.6783   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    2.4861    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    2.3483   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549   -2.5589    0.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    2.9599    0.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898    0.0814   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.3312    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002    0.8385    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -1.5317    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.6800    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    0.7870    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -2.0751    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.3963    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -1.5894    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    2.2479    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.1573    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.0433    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -0.4473    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -2.7744    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961   -0.6414   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -2.0310    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -0.4967   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.4476    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946   -0.5466   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.4974    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -0.5468    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    1.4624   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -3.5397    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.5547    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.1168   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -3.8590    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    3.9728    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833   -2.5595    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -0.4089    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -0.4721   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.5854   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.4974    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3079   -0.5854    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1293    1.7051   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JWZVNUNTFNELHL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
ClC1=CC=CC=C1C1=CC2=C(C3=C(N2)C=CC(NC=O)=C3)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)

> <INCHI_KEY>
JWZVNUNTFNELHL-UHFFFAOYSA-N

> <FORMULA>
C21H12ClN3O3

> <MOLECULAR_WEIGHT>
389.791

> <EXACT_MASS>
389.056718972

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07202575667478804

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26763022239894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2513446093333327

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.209964325441431

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110100301061353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.459795724676489

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE (DB07226)

Structure for N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE (DB07226)