3D structure for 1-Ethyl-Pyrrolidine-2,5-Dione (DB01902)

16842
  -OEChem-10051719443D

18 18  0     0  0  0  0  0  0999 V2000
   -0.1206   -2.3118   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    2.3059   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.0151   -0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -0.6969    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    0.8217    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -1.1403   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.1631   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -0.0568   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -0.0699    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -1.0744   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -1.0824    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.2332    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.2420   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -0.9576   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    0.8203   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.8253    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.9425    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.1029    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01902

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3

> <INCHI_KEY>
GHAZCVNUKKZTLG-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.7190173273811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.41298754066666654

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726073701637684

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
31.9267

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 1-Ethyl-Pyrrolidine-2,5-Dione (DB01902)

Structure for 1-Ethyl-Pyrrolidine-2,5-Dione (DB01902)