3DMET: L00520

Universal description

 
Entry L00520
Name guajazulene
Formula C15H18
Weight 198.307
Canonical SMILES CC(C)c1ccc(C)c2ccc(C)c2c1
InChI 1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
KEGG C09675
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 198.309
LogP(o/w) 5.8365
SlogP 4.53164
LogS -5.71496
SMR 6.6627
TPSA (A2) 0
Number of rings 2
Number of atoms 33
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 10
    Heavy atoms 15
Number of bonds 34
   Single bonds 24
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 231.25
ASA (A2) 446.439
VSA (A2) 257.021
Density 0.857552
Diameter 6
Dipole (debye) 0.0511032
Globularity 0.092719
Potential energy (kcal/mol) 53.6194
   angle bend energy 31.3949
   electrostatic energy 2.26999
   non-bond energy 23.9328
   out-of-plane energy 2.5838e-05
   solvation energy -3.00424
   bond stretch-bend energy -9.61405
   torsion energy -1.56446
   Van del Waals energy 21.6628