3DMET: B04450

Universal description

 
Entry B04450
Name gibberellin A14
Formula C20H28O5
Weight 348.436
Canonical SMILES C[C@@]12CC[C@H](O)[C@@](C)([C@H]2[C@H](C(=O)O)[C@]3(C[C@H]4CC[C@H]31)CC4=C)C(=O)O
InChI 1/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18-,19+,20+/m1/s1
KEGG C11858
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 348.439
LogP(o/w) 1.821
SlogP 2.9315
LogS -4.04554
SMR 9.07274
TPSA (A2) 94.83
Number of rings 4
Number of atoms 53
   Chiral atoms 8
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 25
Number of bonds 56
   Single bonds 53
   Rotatable single bonds 2
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 334.5
ASA (A2) 518.644
VSA (A2) 345.466
Density 1.04167
Diameter 8
Dipole (debye) 0.332329
Globularity 0.206601
Potential energy (kcal/mol) 707302
   angle bend energy 707254
   electrostatic energy -707263
   non-bond energy 707243
   out-of-plane energy 707230
   solvation energy 707214
   bond stretch-bend energy 707230
   torsion energy 707254
   Van del Waals energy 707276