3D structure for N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide (DB06868)

42615253
  -OEChem-10051720523D

48 49  0     1  0  0  0  0  0999 V2000
   -5.5135   -0.4871   -2.9389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.8689    1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.3378   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    1.0345    0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -0.5286    1.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    1.0564    1.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1161    2.4509    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    2.8267   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    2.1961   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    0.1004    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -0.0092    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3274   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -0.7748    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.5882   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -0.5775   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -1.6964    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -1.5531    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827   -0.9699    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -0.9968   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4668   -0.4014    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -0.4556   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.1400    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    0.1127   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.8602    2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    3.1462    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.4951    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    2.3824   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    3.9074   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    1.8981   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    2.8735   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121    1.3062    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    0.3124   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.7516   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957   -0.8028    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7892    0.3718   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.1610    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    0.2980   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -0.5384   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -1.4759   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -1.5537   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -1.6962    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628   -2.6836   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -2.1547    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -2.2202    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163   -1.4383   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.3746    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3631    0.5828    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    0.5385   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1

> <INCHI_KEY>
PQUULPKGCNPPBX-INIZCTEOSA-N

> <FORMULA>
C18H25ClN2O2

> <MOLECULAR_WEIGHT>
336.856

> <EXACT_MASS>
336.160455761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.826170122086474e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46528387540814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.1347443850000007

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27077973282693

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8139185026132789

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.144

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 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 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide (DB06868)

Structure for N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide (DB06868)