3DMET: B04450

Universal description

 
Entry B04450
Name Gibberellin A14
Formula C20H28O5
Weight 348.194
Canonical SMILES O=C1Cc2ccccc2N1
InChI 1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
CASRN® 4955-22-0
COMPOUND C11858
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 133.15
LogP(o/w) 0.977
SlogP 1.18117
LogS -1.77084
SMR 3.87757
TPSA (A2) 29.1
Number of rings 2
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 10
Number of bonds 18
   Single bonds 11
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 131.125
ASA (A2) 305.298
VSA (A2) 149.443
Density 1.01544
Diameter 5
Dipole (debye) 0
Globularity 0.024325
Potential energy (kcal/mol) 22.9379
   angle bend energy 13.3938
   electrostatic energy -6.44352
   non-bond energy 5.91521
   out-of-plane energy 0
   solvation energy -9.35957
   bond stretch-bend energy -0.0441318
   torsion energy 0.930314
   Van del Waals energy 12.3587

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry