3D structure for [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER (DB07956)

5288602
  -OEChem-10051721123D

47 47  0     1  0  0  0  0  0999 V2000
    6.4972    0.1025    1.1345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    0.4914   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.1439   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215   -0.0442    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -2.3339    0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -0.3303   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.2107    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -2.2690   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.8559   -0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6327   -3.2994   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -2.2454   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571    0.9042    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.1488   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    0.0314    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    2.0394    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199    1.3854   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8681   -0.2939    1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    0.4674   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.0248    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    1.6311   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.6631    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.3190   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    1.8350   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.2550    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -2.6256   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -0.9099    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -4.3015   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.3308    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -3.0668   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636   -3.2470   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -1.5812   -2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.9274   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -0.1784   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    2.7696    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.5670    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768    1.7193    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896    0.5869   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0391    2.2145   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289    1.7194   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2686   -0.5445    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789   -0.0987    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -1.1924    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.0464    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.0757   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    3.2313   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    2.3832   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -1.1811    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  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 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07956

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

> <INCHI_KEY>
GBHYPZDGTWSQFR-AWEZNQCLSA-N

> <FORMULA>
C17H23ClN2O4

> <MOLECULAR_WEIGHT>
354.829

> <EXACT_MASS>
354.134634941

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.940462281641211e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
35.674798105589886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.201730211999999

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.314126842545802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360879917676654

> <JCHEM_PKA_STRONGEST_BASIC>
-6.206672216499345

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
94.03200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-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-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER (DB07956)

Structure for [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER (DB07956)