3D structure for 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE (DB07605)

9547923
  -OEChem-10051721053D

48 52  0     0  0  0  0  0  0999 V2000
   -6.6214   -3.7662    1.7043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    2.5510   -1.1914 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -1.3503    0.8139 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    2.4150   -2.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190    3.6117   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.2941    2.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    0.3806   -0.6231 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0749    2.5433   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    1.8886    0.9186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -0.0735   -1.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -0.6517   -0.5884 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0602    2.5076    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.5699   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    2.8055    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.8837   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0550   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.1790    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.8040    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -0.5603    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.0876   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.2794    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.5554    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548   -1.3999    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -2.4178   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.5986    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -1.7233    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -2.7327    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -3.2316   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -2.9268   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -1.8396   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -2.9638   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.5179    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    3.2597    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    1.6497   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    0.5498   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    3.8229    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    2.7382    2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.1683   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    2.8827   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.5104    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -0.1628   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.5296    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -1.0094    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -2.8071   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -4.2686   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -3.8247   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7497   -1.8267   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969   -3.8999   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 45  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB07605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+]1=CC=CC2=C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

> <INCHI_KEY>
DHDQMXPAANQKDC-UHFFFAOYSA-N

> <FORMULA>
C20H17ClN4O4S2

> <MOLECULAR_WEIGHT>
476.956

> <EXACT_MASS>
476.037974139

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023212264654476344

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5594826083816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8245376993333335

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630732317948748

> <JCHEM_PKA_STRONGEST_BASIC>
2.444534686852723

> <JCHEM_POLAR_SURFACE_AREA>
100.42

> <JCHEM_REFRACTIVITY>
118.3028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE (DB07605)

Structure for 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE (DB07605)