3D structure for (1-Hydroxy-2-oxopiperidin-3-yl)phosphonic acid (DB17108)

122540907
  -OEChem-11142217233D

22 22  0     1  0  0  0  0  0999 V2000
   -1.7847   -0.1165   -0.3469 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -1.6393   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.7551    0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440   -1.0041   -0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -2.0472    0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927    0.2593   -1.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -0.2073   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    0.0579    0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0359    1.5208    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    2.0448   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.2121   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.8357    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.3200    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    1.6097    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    2.1436    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    2.0225   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    3.0926    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    1.4454   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    1.4227    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.0130   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    0.8515   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -0.7118    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON1CCCC(C1=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10NO5P/c7-5-4(12(9,10)11)2-1-3-6(5)8/h4,8H,1-3H2,(H2,9,10,11)

> <INCHI_KEY>
DVZQUMSQEGOYMX-UHFFFAOYSA-N

> <FORMULA>
C5H10NO5P

> <MOLECULAR_WEIGHT>
195.111

> <EXACT_MASS>
195.029659424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.024363508621713003

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01086092443866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-2-oxopiperidin-3-yl)phosphonic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.7360461969999992

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911622791056918

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6025485503527424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.740925938817119

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
39.4038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-oxopiperidin-3-ylphosphonic 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 (1-Hydroxy-2-oxopiperidin-3-yl)phosphonic acid (DB17108)

Structure for (1-Hydroxy-2-oxopiperidin-3-yl)phosphonic acid (DB17108)