3D structure for 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal (DB07497)

11840927
  -OEChem-08102015583D

31 32  0     1  0  0  0  0  0999 V2000
   -1.9289    1.9276    1.1503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -2.7595    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -0.4455    0.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -1.0759   -0.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -0.7769   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.2000   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9422    0.4396   -0.8083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7185    1.3693   -0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3194    1.6603    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    1.0520    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.5925   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.6666    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.2475    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -0.2413   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.5230   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    0.0623   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    0.5358   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    2.1927   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    2.5451   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552    1.5364    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    0.2850    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204    1.9488    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.5393    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -0.9698   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3846   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -0.2893   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.5248    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.1307    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.1632   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.5128   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -0.8297   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 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
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)N([H])[C@]2([H])[C@H](CCCCC=O)SC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
ARDNWGMSCXSPBF-CIUDSAMLSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.311

> <EXACT_MASS>
228.093248456

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5358525220661867e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.937255662592797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.1608073956666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.922600916884804

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.593558217984464

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863635867642953

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.125499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <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 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal (DB07497)

Structure for 5-(hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-yl)pentanal (DB07497)