3DMET: B01130

Universal description

 
Entry B01130
Name ADP; Adenosine 5'-diphosphate
Formula C10H15N5O10P2
Weight 427.029
Canonical SMILES Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](=O)([OH-])OP(=O)([OH-])[OH-])[C@@H](O)[C@H]3O
InChI 1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-19,21H,1H2,(H2,11,12,13)/q-3/t4-,6-,7-,10-/m1/s1
CASRN® 58-64-0
COMPOUND C00008
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -3
Weight 424.179
LogP(o/w) -4.23794
SlogP -5.6869
LogS -0.7524
SMR 7.6647
TPSA (A2) 223.12
Number of rings 3
Number of atoms 39
   Chiral atoms 5
   H-bond acceptor 7
   H-bond donor 3
   Acidic atoms 5
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 27
Number of bonds 41
   Single bonds 31
   Rotatable single bonds 6
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 308.875
ASA (A2) 616.928
VSA (A2) 366.883
Density 1.38309
Diameter 13
Dipole (debye) 0
Globularity 0.0849067
Potential energy (kcal/mol) -52.0051
   angle bend energy 61.3277
   electrostatic energy -221.295
   non-bond energy -199.879
   out-of-plane energy 40.8743
   solvation energy -661.439
   bond stretch-bend energy -2.87188
   torsion energy 25.012
   Van del Waals energy 21.4154

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry