3DMET: B04725

Universal description

 
Entry B04725
Name Prostaglandin D3
Formula C20H30O5
Weight 350.209
Canonical SMILES CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)CC1=O
InChI 1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1
CASRN® ND
COMPOUND C13802
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 350.455
LogP(o/w) 1.499
SlogP 3.0271
LogS -2.71296
SMR 9.70494
TPSA (A2) 94.83
Number of rings 1
Number of atoms 55
   Chiral atoms 4
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 25
Number of bonds 55
   Single bonds 50
   Rotatable single bonds 11
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 362.125
ASA (A2) 700.161
VSA (A2) 426.729
Density 0.967774
Diameter 17
Dipole (debye) 0.526555
Globularity 0.0465364
Potential energy (kcal/mol) 19.4933
   angle bend energy 13.3048
   electrostatic energy -5.9327
   non-bond energy 19.4315
   out-of-plane energy 0.013628
   solvation energy -19.5672
   bond stretch-bend energy -0.263717
   torsion energy -16.4426
   Van del Waals energy 25.3642

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry