3D structure for N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide (DB03086)

448288
  -OEChem-10051720083D

49 50  0     1  0  0  0  0  0999 V2000
    1.9794   -2.9386   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.2010    0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.3472   -2.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.9323    0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.0857    1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    0.2432   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5465    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.5105   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.4516   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    2.2872    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    1.2527    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    2.5432    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -0.7720   -1.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2788   -1.7309    0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1773   -2.0560    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.2316    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.1907    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.5910   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    1.4760   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4231    0.6600    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.4416   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    2.3856   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842   -0.4192    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.3524    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    2.2010   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    1.1037   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -0.4366   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.1885   -2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.3737   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    3.2402    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.6976    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812    0.6030    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    1.4811    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    3.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    3.0140    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.1600   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -1.2784    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.2608   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -1.5097   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -3.4598    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.0079    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.6227    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -0.8213    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.5882   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4267    0.6791    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    2.0726   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    3.3582   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    1.9667   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238    2.5370   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC1CCCCC1)[C@]([H])(O)C(=O)NNC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1

> <INCHI_KEY>
IQMLIGOOOFEBAH-CVEARBPZSA-N

> <FORMULA>
C17H27N3O2

> <MOLECULAR_WEIGHT>
305.4152

> <EXACT_MASS>
305.210327123

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832012145065857

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74645426914857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.723725845666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.928178327387956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39778891568029

> <JCHEM_PKA_STRONGEST_BASIC>
8.767474363757994

> <JCHEM_POLAR_SURFACE_AREA>
87.38

> <JCHEM_REFRACTIVITY>
88.6782

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-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'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide (DB03086)

Structure for N'-(2s,3r)-3-Amino-4-Cyclohexyl-2-Hydroxy-Butano-N-(4-Methylphenyl)Hydrazide (DB03086)