3DMET: B00422

Universal description

 
Entry B00422
Name Phosphocreatine; N-Phosphocreatine; Creatine phosphate
Formula C4H10N3O5P
Weight 211.036
Canonical SMILES CN(CC(=O)[OH-])C(=[NH2]P(=O)([OH-])[OH-])N
InChI 1/C4H11N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h6,8,10-11H,2,5H2,1H3/q-3/b6-4+
CASRN® 67-07-2
COMPOUND C02305
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -3
Weight 208.09
LogP(o/w) -1.45
SlogP -5.2587
LogS 0.45917
SMR 3.61794
TPSA (A2) 132.96
Number of rings 0
Number of atoms 20
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 5
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 19
   Single bonds 17
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 159.75
ASA (A2) 372.103
VSA (A2) 203.863
Density 1.32153
Diameter 7
Dipole (debye) 0
Globularity 0.120936
Potential energy (kcal/mol) -210.447
   angle bend energy 34.2844
   electrostatic energy -279.164
   non-bond energy -263.867
   out-of-plane energy 0.0249942
   solvation energy -585.47
   bond stretch-bend energy -4.79683
   torsion energy 3.43779
   Van del Waals energy 15.2973

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry