3D structure for 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One (DB04302)

TLM
  Mrv0541 02231217352D

14 14  0  0  0  0            999 V2000
    0.1011   -0.5158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  1  0  0  0
  5 13  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04302

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

> <INCHI_KEY>
SYQNUQSGEWNWKV-XUIVZRPNSA-N

> <FORMULA>
C11H14O2S

> <MOLECULAR_WEIGHT>
210.293

> <EXACT_MASS>
210.071450382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7061918400012908

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59569670531524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.546785299666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.619141158713273

> <JCHEM_PKA_STRONGEST_BASIC>
-6.11525239099859

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.011799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One (DB04302)

Structure for 4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One (DB04302)