3D structure for 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol (DB02676)

125132
  -OEChem-10051720003D

45 44  0     0  0  0  0  0  0999 V2000
   -3.5895    2.4467    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -0.0047   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -2.4379    0.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.0261   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    2.4378    0.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -2.4468    0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.0090   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.0005   -0.7797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    0.0025    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.0019    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0039   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.0032    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.0169    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    1.2680    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -0.0045   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.2366    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    0.0158   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.2368    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.2679    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.8809   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.8820   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.8859    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.8884    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    0.8586    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -0.9166    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.8341   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.8301   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    1.2899    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    1.3243    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8804    0.8772   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.8936   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -1.2681    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.2422    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -0.8706   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    0.8959   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.2797    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    1.2411    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.3014    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -1.3231    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    3.2039    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -0.0091   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -3.1770    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    0.0330   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    2.5669   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -2.4004   -0.4023 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  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  1  0  0  0  0
  5 44  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

> <INCHI_KEY>
HHKZCCWKTZRCCL-UHFFFAOYSA-N

> <FORMULA>
C11H26N2O6

> <MOLECULAR_WEIGHT>
282.3339

> <EXACT_MASS>
282.179086574

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3797244962943624

> <JCHEM_AVERAGE_POLARIZABILITY>
29.955097598259062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-4.670862652333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.272037315893618

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.856270627406888

> <JCHEM_PKA_STRONGEST_BASIC>
8.981746390792154

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
69.1566

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+01 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 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol (DB02676)

Structure for 2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol (DB02676)