3DMET: B00166

Universal description

 
Entry B00166
Name squalene; spinacene; supraene
Formula C30H50
Weight 410.725
Canonical SMILES CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)/C)/C)C
InChI 1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
KEGG C00751
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 410.73
LogP(o/w) 10.677
SlogP 10.605
LogS -10.9646
SMR 14.006
TPSA (A2) 0
Number of rings 0
Number of atoms 80
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 30
Number of bonds 79
   Single bonds 73
   Rotatable single bonds 15
   Double bonds 6
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 519.5
ASA (A2) 868.357
VSA (A2) 592.225
Density 0.790626
Diameter 23
Dipole (debye) 0.0125837
Globularity 0.0478628
Potential energy (kcal/mol) 45.7016
   angle bend energy 14.4971
   electrostatic energy 20.725
   non-bond energy 62.0156
   out-of-plane energy 0.0355103
   solvation energy -1.56912
   bond stretch-bend energy -0.23006
   torsion energy -36.5728
   Van del Waals energy 41.2906