3D structure for SGS-742 (DB05010)

130021
  -OEChem-10061700023D

29 28  0     1  0  0  0  0  0999 V2000
    0.0229   -0.4403    0.0296 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0063   -0.9923   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4918    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.0933    0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.6445    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.6288    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -0.1031    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -0.1128    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    0.8469    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    0.8441    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    0.0828    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    1.2485    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3347   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.3267   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.2353    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.7562   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -0.7591    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.7957    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -0.7400   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    1.5065    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.4849   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.5152   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.4659    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.5463   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033    0.7802    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.5646   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.5406    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.4975   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -0.5422    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 24  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  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCP(O)(=O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)

> <INCHI_KEY>
ONNMDRQRSGKZCN-UHFFFAOYSA-N

> <FORMULA>
C7H18NO2P

> <MOLECULAR_WEIGHT>
179.2

> <EXACT_MASS>
179.107515822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.458498951172228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)(butyl)phosphinic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.3431968094062736

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9206422836588546

> <JCHEM_PKA_STRONGEST_BASIC>
10.208044501653138

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
47.6217

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropyl(butyl)phosphinic 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 SGS-742 (DB05010)

Structure for SGS-742 (DB05010)