3D structure for Cyclophosphamide (DB00531)

2907
  -OEChem-10051719173D

29 29  0     1  0  0  0  0  0999 V2000
    3.2423    2.7414   -0.4539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -3.1090   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.4645    0.7312 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7990   -0.8388    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.1309    2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.0904   -0.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.4085   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.7183   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -0.4345   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.4543   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    0.9219   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -1.1597    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    1.4935    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.7924   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.3475   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    1.4308   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -0.0277   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.9319   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.2574   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.2474    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.9201   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.7320   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009    0.5461   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -1.9404    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.8455    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.9785    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    0.7623    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.2161   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1121   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCN(CCCl)P1(=O)NCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)

> <INCHI_KEY>
CMSMOCZEIVJLDB-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O2P

> <MOLECULAR_WEIGHT>
261.086

> <EXACT_MASS>
260.02481966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3377725110776e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
23.722394450622833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-1,3,2lambda5-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476543121426038

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.47810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+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 Cyclophosphamide (DB00531)

Structure for Cyclophosphamide (DB00531)