3D structure for 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE (DB07575)

452307
  -OEChem-10051721053D

42 43  0     1  0  0  0  0  0999 V2000
    0.5981   -1.2655   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.0107    1.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080   -2.9449    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.7299   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.6489    0.1295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4335   -1.5797    0.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8757    0.1611   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -1.6644    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    0.3593   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -0.3221    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -0.5726   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    0.4015   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.4687    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.1609    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -0.3899   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    1.6412   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    1.6513    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    1.4007    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    0.7219    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.1408   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.2940   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6584    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -1.1359    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.3313   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.1461   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -2.1606   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -2.3091    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -0.0354    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    0.9979    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -3.5038    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -3.3908   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.5846   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.4430   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.0203   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.2038    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.4070    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -1.1139   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.2163   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314    2.5180    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.7902    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    0.8644    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    3.1060   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)[C@@]([H])(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1

> <INCHI_KEY>
GZBLEJZADHZBBZ-HOTGVXAUSA-N

> <FORMULA>
C17H22N2O

> <MOLECULAR_WEIGHT>
270.3694

> <EXACT_MASS>
270.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.816315373792576

> <JCHEM_AVERAGE_POLARIZABILITY>
31.040079252870957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.0930251686666668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.997859832055555

> <JCHEM_PKA_STRONGEST_BASIC>
9.410689328322905

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
81.90670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE (DB07575)

Structure for 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE (DB07575)