3D structure for 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE (DB08081)

127293
  -OEChem-10051721143D

36 36  0     1  0  0  0  0  0999 V2000
    4.8915    1.3287    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.0455    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -2.1227   -1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.1422   -1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.4053    0.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.1516   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2412    0.9866   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.5227   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850    0.2721   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    0.3569    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.1225    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -0.6418    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010   -1.4346    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.3760   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817    1.0682   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -0.5679   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600    0.9455    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -1.0633   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    0.6767   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    1.7596   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    2.5863   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    0.9713   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.3142   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    0.0481   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.1747    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242    0.3343    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197   -0.9139    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -1.6828    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -0.3740    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.4754    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.1421    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2534    0.8466   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    2.1040   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282    1.1941    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496   -0.0722    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617    1.6296   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08081

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

> <INCHI_KEY>
FXCMGCFNLNFLSH-JTQLQIEISA-N

> <FORMULA>
C12H19NO4

> <MOLECULAR_WEIGHT>
241.2836

> <EXACT_MASS>
241.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004250287953274899

> <JCHEM_AVERAGE_POLARIZABILITY>
25.362672035159424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1737519959999998

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35365296039683

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.371397011002738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910333054207714

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
61.1831

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE (DB08081)

Structure for 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE (DB08081)