3DMET: B01549

Universal description

 
Entry B01549
Name thromboxane A2; (5Z,13E)-(15S)-9α,11α-epoxy-15-hydroxythromboxa-5,13-dienoate; (5Z,9α,11α,13E,15S)-9,11-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid; TXA2
Formula C20H32O5
Weight 352.468
Canonical SMILES CCCCC[C@H](O)/C=C/[C@H]1O[C@@H]2C[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O
InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18?,20?/m0/s1
KEGG C02198
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 352.471
LogP(o/w) 3.798
SlogP 3.815
LogS -3.99979
SMR 9.61736
TPSA (A2) 75.99
Number of rings 2
Number of atoms 57
   Chiral atoms 5
   H-bond acceptor 5
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 25
Number of bonds 58
   Single bonds 55
   Rotatable single bonds 12
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 369.25
ASA (A2) 629.967
VSA (A2) 430.56
Density 0.954559
Diameter 17
Dipole (debye) 1.11615
Globularity 0.0919304
Potential energy (kcal/mol) 5651.77
   angle bend energy 5649.53
   electrostatic energy -5448.53
   non-bond energy 5426.46
   out-of-plane energy 5419.52
   solvation energy 5409.57
   bond stretch-bend energy 5401.06
   torsion energy 5410.25
   Van del Waals energy 5455.49