3D structure for Ethadione (DB13799)

10630
  -OEChem-10061700313D

22 22  0     0  0  0  0  0  0999 V2000
    0.8618   -1.3289    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.0985   -0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -2.1934   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.0792   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -0.0261    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    0.8834   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    0.2877    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0066   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.5482   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.2278   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    0.8725    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.4528    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    1.2828    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.2528    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -0.2280   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.9907   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.7448   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    1.4454   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.2268   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.0102    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.6514    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    1.2271    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)OC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3

> <INCHI_KEY>
SIGSNYAYBSJATD-UHFFFAOYSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.169

> <EXACT_MASS>
157.073893218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.503870837124547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.8609542850000003

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
37.948800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinal

> <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 Ethadione (DB13799)

Structure for Ethadione (DB13799)