3D structure for 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE (DB06869)

448677
  -OEChem-10051720523D

68 70  0     1  0  0  0  0  0999 V2000
   -6.1274   -4.4537    0.8410 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.5827   -1.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.4653   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    0.7028   -0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    3.0871   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.0383    0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.6249   -2.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -1.5746   -0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    3.8416    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.6223   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -1.0889    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769    0.1353   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.2457   -0.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4024   -1.9148    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950   -0.6928   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7026   -1.1621    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.6530    0.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7866   -0.5272   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    1.2848    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    0.0801    1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.5000    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -0.5112   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -1.6673   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.6873   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.4998   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -2.9100   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -0.5348    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.9454    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1223   -1.7579    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.6408    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    2.9194   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    5.1465    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    5.0734    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -1.5215   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -0.2202    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -1.7003    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    0.3893   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    1.0793   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    1.1634   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -2.1765    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -2.8572    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7059   -0.0992   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791   -1.5642   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567   -1.8074    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   -0.2948    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.7088    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    2.1135    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    1.1496    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.0549    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.3564    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    2.0549    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    2.0574    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    1.2384   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    1.1787   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -2.3353    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -2.5954   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.8544   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -3.8357   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214    0.3770    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0901   -1.7706    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    1.9027    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.2116    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    3.5960    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    5.5634   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    5.7873    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    4.6661    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.4311   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    6.0707    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 55  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 29  2  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=C(OCC(=O)NCC)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1

> <INCHI_KEY>
BMHVHOJXEQTIEA-SIKLNZKXSA-N

> <FORMULA>
C24H35ClN4O4

> <MOLECULAR_WEIGHT>
479.012

> <EXACT_MASS>
478.234683335

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9393588833352025

> <JCHEM_AVERAGE_POLARIZABILITY>
51.304613342416744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7540152743333337

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.552379814507072

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.906126567908

> <JCHEM_PKA_STRONGEST_BASIC>
8.190064392638195

> <JCHEM_POLAR_SURFACE_AREA>
113.76000000000002

> <JCHEM_REFRACTIVITY>
126.63179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE (DB06869)

Structure for 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE (DB06869)