3D structure for 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione (DB07636)

5288033
  -OEChem-12221921343D

36 37  0     0  0  0  0  0  0999 V2000
    4.9227    0.1665    0.9320 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -2.3556   -0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.4207   -0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    2.6790    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.9958    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -0.1025   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.0204   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -0.1024    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0033   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -0.1535   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.0235   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7084   -0.1209    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.0487   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.4003   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.9197    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231   -0.2046    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.3170    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.5556    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903   -1.5419    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.0119   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.7467   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.8776    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.8758    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -0.9635    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.8005    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.8647   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.8656   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309    0.6964   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -1.0664   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014    0.8026    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413   -0.9581    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2726   -1.1344   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8502   -0.1788    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3339    0.6359   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.3793   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -2.2000    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  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 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  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 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC1=C(O)C2=C(SC=N2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3

> <INCHI_KEY>
PJALLUJRPFUWAF-UHFFFAOYSA-N

> <FORMULA>
C14H17NO3S

> <MOLECULAR_WEIGHT>
279.35

> <EXACT_MASS>
279.092914585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971328714876391

> <JCHEM_AVERAGE_POLARIZABILITY>
30.084566532499014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-heptyl-4-hydroxy-6,7-dihydro-1,3-benzothiazole-6,7-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.6927972670000004

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.458854445219162

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5580066156629476

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
74.64089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <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 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione (DB07636)

Structure for 5-Heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione (DB07636)