3DMET: B00422

Universal description

 
Entry B00422
Name Phosphocreatine; N-Phosphocreatine; Creatine phosphate
Formula C4H10N3O5P
Weight 211.036
Canonical SMILES CN(CC(=O)O)C(=N)NP(=O)(O)O
InChI 1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
CASRN® 67-07-2
COMPOUND C02305
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 211.114
LogP(o/w) -1.735
SlogP -2.45033
LogS 0.86266
SMR 4.24858
TPSA (A2) 133.95
Number of rings 0
Number of atoms 23
   Chiral atoms 0
   H-bond acceptor 6
   H-bond donor 7
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 22
   Single bonds 20
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 159.75
ASA (A2) 372.387
VSA (A2) 203.953
Density 1.32153
Diameter 7
Dipole (debye) 0.247013
Globularity 0.120924
Potential energy (kcal/mol) -101.121
   angle bend energy 25.3083
   electrostatic energy -121.468
   non-bond energy -107.594
   out-of-plane energy 0.0237501
   solvation energy -33.5643
   bond stretch-bend energy 0.298973
   torsion energy -26.3536
   Van del Waals energy 13.8737

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry