3D structure for 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE (DB08590)

11987888
  -OEChem-10051721233D

56 58  0     0  0  0  0  0  0999 V2000
   -5.3392   -0.4607   -0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3813   -1.3082    1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    6.0045   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095   -1.7950   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760   -2.2925    0.3916 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6531   -3.6518    0.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.4822    0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.5665   -0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.3581    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430   -2.4980    0.2825 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5801    1.1664    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    2.7225    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2740   -1.7014   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.1142   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.4221   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    3.7805   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.9245    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -0.6976   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    0.0711   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -1.1542    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -2.6516   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -2.4356    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1895   -0.5347   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.3591    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    5.1052    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -0.7214   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.5052   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -1.5936   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    0.7863   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753   -1.3906    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    0.9895   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.0989    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.5097    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    3.1039    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    3.9601   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    3.4031   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    2.9284    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -1.6976   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0802   -3.1009   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7289   -2.1364   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -3.4644   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897   -2.8335    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0182   -1.7687    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750   -3.2770    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2007   -0.8865   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2660    0.2019    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115   -0.0073   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    1.9380    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    5.5449    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    4.9676    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    1.1743    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    6.8387   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -2.5939    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    1.6594   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    1.9943   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.0972    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 52  1  0  0  0  0
  4 26  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 51  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB08590

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C(=O)OC1=CC=C2N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

> <INCHI_KEY>
CEAYRKIZESVQSN-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O6

> <MOLECULAR_WEIGHT>
440.4492

> <EXACT_MASS>
440.16958452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0563250875690178e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
46.836365062769815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.975954193333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.923177629121176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.429992715952018

> <JCHEM_PKA_STRONGEST_BASIC>
2.1547175234026485

> <JCHEM_POLAR_SURFACE_AREA>
136.59

> <JCHEM_REFRACTIVITY>
117.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-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-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE (DB08590)

Structure for 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE (DB08590)