3D structure for methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate (DB07147)

24800833
  -OEChem-10051720573D

55 58  0     1  0  0  0  0  0999 V2000
   -5.1785   -2.1591    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.5593    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    1.7508    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    3.1254   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -0.2409    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    1.8151   -1.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -0.8063   -0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -0.4998   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7575   -0.1382   -0.6073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6087   -0.4013   -1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.6149    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -1.8521    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764    1.2355   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.3890    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.8725   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -0.3056    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -3.4525    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.6616   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.5166    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.0330    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.2802   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.0735   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.5803    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -1.0868   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    0.1767    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -1.4121   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    1.6101    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1749    0.8267    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.2430    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947   -2.4955   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454    1.8505    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5300   -0.9014   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    0.4293   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6409   -1.3146   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.7070    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    1.5953    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    1.3682   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    1.4185   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.6858    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1381   -4.2329    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -3.5339    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -3.5727    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0684   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.0579    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2620    3.6247   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   -0.1606   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.3706   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539   -1.6114   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    1.9432    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    0.5378    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    3.0373    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902   -3.4430   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -2.6396   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -2.2419   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545    2.3386    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 45  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  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 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  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 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[C@]1(CC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)OC)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

> <INCHI_KEY>
HJWMYFBKJRVWJY-YKSBVNFPSA-N

> <FORMULA>
C24H24N2O5

> <MOLECULAR_WEIGHT>
420.4578

> <EXACT_MASS>
420.168521888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003296668861921216

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95254844771483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.105178352333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.16814423334848

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861028805784917

> <JCHEM_PKA_STRONGEST_BASIC>
5.016879937590146

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
113.42430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 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 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate (DB07147)

Structure for methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate (DB07147)