3D structure for 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one (DB06889)

6458152
  -OEChem-10051720523D

32 35  0     0  0  0  0  0  0999 V2000
    2.5205    2.1212   -0.6635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -1.4377    1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189    0.6808    0.8479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.5218   -0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    0.5358   -0.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.5556   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -0.3756   -1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -1.6285   -1.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.3244    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.7556    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -1.9843    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -1.2773   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.2425   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.5635   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.3062    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    1.6411   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.2611    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    0.2469    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442    2.0039    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.2637    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.0721    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -2.3835   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -1.6077    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -3.0597    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -1.6714   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.4976   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    0.6868   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    0.6688    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    1.0891    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.5451    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    2.6251    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.1313   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N(CC2=NN=NN2)C=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)

> <INCHI_KEY>
QSBQXAOOVSQABJ-UHFFFAOYSA-N

> <FORMULA>
C12H12N6OS

> <MOLECULAR_WEIGHT>
288.328

> <EXACT_MASS>
288.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987494965496211

> <JCHEM_AVERAGE_POLARIZABILITY>
28.492631841571587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1H-1,2,3,4-tetrazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.5329788026666669

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.097601802715435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.023567371707906952

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
77.68230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 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 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one (DB06889)

Structure for 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one (DB06889)