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](COP(=O)(O)OP(=O)(O)O)[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/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
CASRN® 20398-34-9
COMPOUND C00008
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 427.203
LogP(o/w) -4.08794
SlogP -3.7909
LogS -0.53784
SMR 8.33034
TPSA (A2) 232.6
Number of rings 3
Number of atoms 42
   Chiral atoms 5
   H-bond acceptor 12
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 27
Number of bonds 44
   Single bonds 34
   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) 1.77818
Globularity 0.084902
Potential energy (kcal/mol) -3.68238
   angle bend energy 57.7486
   electrostatic energy -113.918
   non-bond energy -92.8755
   out-of-plane energy 40.8764
   solvation energy -56.4923
   bond stretch-bend energy -0.326165
   torsion energy -25.3349
   Van del Waals energy 21.0423

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry