3D structure for (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One (DB02191)

11987779
  -OEChem-10051719503D

34 37  0     1  0  0  0  0  0999 V2000
    0.4050    3.0027   -0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853    0.6758   -0.1323 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6691   -1.5343    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.5534    0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2953   -1.7980   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.4863    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.7059    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -1.8094   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -0.5006   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    1.9120    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    0.6711    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.9434    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.3154   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.0752    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    1.0301   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.7823    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.3340   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.0507   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.5846    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -2.7122    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -1.8337   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.6125   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.7309    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -1.9544    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -2.6524   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -0.4406   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843   -0.4813   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    2.0003    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    2.7858   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.5037    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.1102   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.8608    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179    0.8822   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2834   -1.5712   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1

> <INCHI_KEY>
PGKUSHWBQJPFOP-LBPRGKRZSA-N

> <FORMULA>
C15H16N2O

> <MOLECULAR_WEIGHT>
240.3003

> <EXACT_MASS>
240.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00024358195939433978

> <JCHEM_AVERAGE_POLARIZABILITY>
26.997896694139143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12bS)-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-7-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1025154426666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.92037689454444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438450421841086

> <JCHEM_PKA_STRONGEST_BASIC>
3.393201215980143

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
71.22059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One (DB02191)

Structure for (7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One (DB02191)