3DMET: B01584

Universal description

 
Entry B01584
Name sabinene hydrate
Formula C10H18O
Weight 154.251
Canonical SMILES CC(C)[C@]1(C[C@@H]12)CC[C@]2(C)O
InChI 1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
KEGG C02462
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 154.253
LogP(o/w) 2.519
SlogP 2.1935
LogS -2.31652
SMR 4.52358
TPSA (A2) 20.23
Number of rings 2
Number of atoms 29
   Chiral atoms 3
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 30
   Single bonds 30
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 178.25
ASA (A2) 357.37
VSA (A2) 207.719
Density 0.865374
Diameter 5
Dipole (debye) 0.497713
Globularity 0.236791
Potential energy (kcal/mol) 289033
   angle bend energy 289010
   electrostatic energy -289000
   non-bond energy 289013
   out-of-plane energy 289001
   solvation energy 288997
   bond stretch-bend energy 289001
   torsion energy 289010
   Van del Waals energy 289012