3D structure for N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide (DB01967)

11987780
  -OEChem-10051719453D

57 60  0     1  0  0  0  0  0999 V2000
   -4.7511   -0.1334   -0.6095 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187    0.6166    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -1.2839   -1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    1.1712   -1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    2.4780    0.7965 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8682   -0.8664   -0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.0258    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.6510    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6178    0.2545   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746    2.2062   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    3.8805    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    3.6628   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -0.1202    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    4.5035   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703    2.3521    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    0.8969    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -1.5346   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.9770   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.9676   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.0614    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -2.4911    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -3.3286   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -1.1588    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -3.8455   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -4.2556   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -0.5231    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920   -0.7155    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638    0.5638    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.6466    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    1.6215   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    2.1313   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    4.4852    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    3.9323    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    3.7188   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    4.0674   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    4.6089   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    5.5142   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437    2.9357    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    2.6974   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -1.8274   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.0873   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -1.9388    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.1874    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -2.1903    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -3.6677   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -2.0762    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.2090    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -4.5849   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -5.3129   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.9180    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -1.4739    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9945   -0.9929    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.1988   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3091   -1.5099   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5904    0.3420    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    1.5454    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.6484    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2N(CCCNS(=O)(=O)C(C)C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
LICJTIDRHJECTD-SFHVURJKSA-N

> <FORMULA>
C21H29N3O3S

> <MOLECULAR_WEIGHT>
403.538

> <EXACT_MASS>
403.192962499

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002863363315510588

> <JCHEM_AVERAGE_POLARIZABILITY>
44.70077977857554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(12bS)-7-oxo-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-12-yl]propyl}propane-2-sulfonamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9808142683333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.453995601137695

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.914942878586727

> <JCHEM_PKA_STRONGEST_BASIC>
3.475073982788138

> <JCHEM_POLAR_SURFACE_AREA>
71.41

> <JCHEM_REFRACTIVITY>
111.39229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide (DB01967)

Structure for N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide (DB01967)