3D structure for 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one (DB08738)

25155578
  -OEChem-10051721263D

61 65  0     1  0  0  0  0  0999 V2000
    1.2089   -0.4290   -0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.6697    2.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    1.0833    2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -2.5964    0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.8706   -0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.1522    1.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.6236   -0.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -2.6130   -0.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6923   -3.5325   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -3.3742   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -3.2116   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.2052   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205    0.4541   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -1.7391    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.4836   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -0.9704   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1860    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.3984    2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -1.0727    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -0.3508    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.8856    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    0.5372   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.8260    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -1.4065    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    0.3584   -1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    3.0138   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.5747   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -0.6928   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    3.9801    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    3.1660   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    5.0986    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    4.2845   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    5.2508   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -2.9955    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -4.5712   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -3.2896   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -2.4709   -2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -4.2238   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -2.5876   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -4.1857   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.2324   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.5415   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -2.7146   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -1.8730    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    0.7819    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    1.1735   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -1.1848   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -1.2193    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -3.0285    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.9625    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.2090    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.6075    3.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937   -2.1137    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    1.0460   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -2.3929   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4587   -0.8203   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    3.8770    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    2.4187   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    5.8516    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    4.4022   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    6.1216   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CCN1C(=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1

> <INCHI_KEY>
KWCKZIJGKMCYCI-QFIPXVFZSA-N

> <FORMULA>
C26H28N4O3

> <MOLECULAR_WEIGHT>
444.5255

> <EXACT_MASS>
444.216140782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.727273616159324e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
47.214890521374436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.247151140666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5106319726715554

> <JCHEM_POLAR_SURFACE_AREA>
73.29

> <JCHEM_REFRACTIVITY>
127.2636

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 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 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one (DB08738)

Structure for 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one (DB08738)