3D structure for 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE (DB08753)

11957394
  -OEChem-10051721263D

48 49  0     0  0  0  0  0  0999 V2000
    3.1169   -1.6274    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -0.0751   -0.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    3.1793   -0.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -2.3787   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    0.7292    1.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    1.5723    0.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5125    1.3232   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    2.0028    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   -0.1770   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501   -0.7637    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216   -0.9770   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.4795   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    2.2033    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5965   -2.1505    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.3637   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.1740   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.3519    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    2.0348   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    2.2590   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    0.4277   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.5533    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -2.9505    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    1.7332   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.5964   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    0.1448    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -3.9613    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188   -0.4433    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    1.5695   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5314    1.7276   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    1.7770    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    3.0890    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.7653    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.1509    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -0.5337   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3650   -2.6072    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -2.9867   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.4706    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    2.9013   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    3.2788   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005    0.7094    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -4.0301    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    2.3460   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -4.1846    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -4.7070   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -4.0060    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -1.5202    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -0.2734    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9032    0.0409    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 35  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=C(\C=C\C(=O)NCCC2=CC=CC=C2)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+

> <INCHI_KEY>
GARHCDOTUULBOQ-PKNBQFBNSA-N

> <FORMULA>
C21H21NO5

> <MOLECULAR_WEIGHT>
367.3951

> <EXACT_MASS>
367.141972787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.411477248598362e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39278151913345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.7804759829999997

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.167453487250308

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38811344266676084

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
101.41120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE (DB08753)

Structure for 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE (DB08753)