3DMET: B01130

Universal description

 
Entry B01130
Name ADP; adenosine 5'-diphosphate
Formula C10H15N5O10P2
Weight 427.2
Canonical SMILES Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](=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
KEGG C00008
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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) 302.875
ASA (A2) 583.38
VSA (A2) 349.984
Density 1.41049
Diameter 13
Dipole (debye) 0.93498
Globularity 0.0367221
Potential energy (kcal/mol) -113.583
   angle bend energy 22.9421
   electrostatic energy -150.674
   non-bond energy -115.251
   out-of-plane energy 0.00584951
   solvation energy -2.49705
   bond stretch-bend energy -2.00684
   torsion energy -24.5404
   Van del Waals energy 35.4226