3D structure for 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL (DB07353)

46937065
  -OEChem-10051721013D

33 33  0     1  0  0  0  0  0999 V2000
   -2.7018   -2.2902   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.9517   -0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    2.8341   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -1.4929   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    1.6992   -0.2131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6703    0.4004    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    2.0308    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.0845   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.9684    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.2378    0.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -0.0732    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    1.0288   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.0544    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.0477   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -0.9938   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.5894   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    0.4480    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.4395    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    2.1941    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    2.9830    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    0.8899   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.0302   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -1.1825    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    2.7248   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    3.6926   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.1308    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.8341   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -0.7425   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104   -2.3469   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.8631    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.1057   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -3.1209    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -1.7537   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

> <INCHI_KEY>
VTBBVHAOBBELOH-KOLCDFICSA-N

> <FORMULA>
C11H18N2O2

> <MOLECULAR_WEIGHT>
210.2728

> <EXACT_MASS>
210.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9910745933946776

> <JCHEM_AVERAGE_POLARIZABILITY>
23.581738106803527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.14418769769072345

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.303689970114506

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.424070922553645

> <JCHEM_PKA_STRONGEST_BASIC>
9.778116833010309

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
59.537600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 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 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL (DB07353)

Structure for 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL (DB07353)