3DMET: B01135

Universal description

 
Entry B01135
Name GDP; Guanosine 5'-diphosphate; Guanosine diphosphate
Formula C10H15N5O11P2
Weight 443.024
Canonical SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]3O[C@H](CO[P@](=O)([OH-])OP(=O)([OH-])[OH-])[C@@H](O)[C@H]3O
InChI 1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17,19-20,22H,1H2,(H3,11,13,14,18)/q-3/t3-,5-,6-,9-/m1/s1
CASRN® 146-91-8
COMPOUND C00035
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -3
Weight 440.178
LogP(o/w) -4.807
SlogP -6.5227
LogS -0.45538
SMR 7.78872
TPSA (A2) 238.8
Number of rings 3
Number of atoms 40
   Chiral atoms 5
   H-bond acceptor 7
   H-bond donor 4
   Acidic atoms 5
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 28
Number of bonds 42
   Single bonds 35
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 311.75
ASA (A2) 613.133
VSA (A2) 372.69
Density 1.42166
Diameter 13
Dipole (debye) 0
Globularity 0.116097
Potential energy (kcal/mol) -56.3086
   angle bend energy 73.1904
   electrostatic energy -255.509
   non-bond energy -236.607
   out-of-plane energy 41.627
   solvation energy -664.853
   bond stretch-bend energy -1.50332
   torsion energy 34.0758
   Van del Waals energy 18.9024

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry