3D structure for 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one (DB08036)

3815
  -OEChem-10051721133D

37 42  0     0  0  0  0  0  0999 V2000
   -2.3973    3.2066   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9949   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.1421   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215    3.7798    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.6600   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.4405   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    0.3038   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -0.8743   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.5681   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -0.9471   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.0888    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.0148    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.3019   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.4468   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -1.7356   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    2.9194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158    0.7059    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.2663    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -2.1181    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.5443    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    0.0262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330   -0.5494    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -1.3633    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -1.9329    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    3.3585    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    3.3597   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -2.9653   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -3.0758   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    4.7911    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    1.7929    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    1.3430    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -3.6272    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    0.5925    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0192   -0.0924    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -1.8720    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -2.5492    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08036

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

> <INCHI_KEY>
MEXUTNIFSHFQRG-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O

> <MOLECULAR_WEIGHT>
311.3367

> <EXACT_MASS>
311.105862053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.082727405374018e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4178314255006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.034069224

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.95012938580228

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.099824783007975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483293649597918

> <JCHEM_POLAR_SURFACE_AREA>
60.68

> <JCHEM_REFRACTIVITY>
93.41610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-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 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one (DB08036)

Structure for 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one (DB08036)