3D structure for [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid (DB03135)

446273
  -OEChem-10051720093D

18 17  0     0  0  0  0  0  0999 V2000
    1.5713   -0.1403   -0.2163 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.5134    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.4319   -0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.2223   -1.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    1.7619   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.7238    0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.5190    0.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.9600    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.5349    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.6078   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.9771    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.9745    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.4548    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    1.2383    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -2.3015    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    0.0175   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.4108   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.1662   -0.0851 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  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON(CCP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)

> <INCHI_KEY>
NBAIGNUEKZLOMI-UHFFFAOYSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.0731

> <EXACT_MASS>
169.014008883

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1527756501695077

> <JCHEM_AVERAGE_POLARIZABILITY>
13.128360739781607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(N-hydroxyformamido)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.3569273933333332

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.055231659437425

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7873467049273493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.696205082525957

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
31.969500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid (DB03135)

Structure for [2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid (DB03135)