3DMET: B01325

Universal description

 
Entry B01325
Name Spermine; N,N'-Bis(3-aminopropyl)-1,4-butanediamine
Formula C10H26N4
Weight 202.216
Canonical SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChI 1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4
CASRN® 71-44-3
COMPOUND C00750
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 4
Weight 206.378
LogP(o/w) -0.556
SlogP -3.8426
LogS 0.78334
SMR 5.7297
TPSA (A2) 88.5
Number of rings 0
Number of atoms 44
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 4
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 43
   Single bonds 43
   Rotatable single bonds 11
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 242.625
ASA (A2) 547.416
VSA (A2) 302.942
Density 0.833987
Diameter 13
Dipole (debye) 0
Globularity 0.0168829
Potential energy (kcal/mol) 46.1807
   angle bend energy 6.20154
   electrostatic energy 28.5989
   non-bond energy 38.3059
   out-of-plane energy 0
   solvation energy -482.792
   bond stretch-bend energy 0.0832215
   torsion energy -10.0875
   Van del Waals energy 9.70699

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry