3DMET: B01331

Universal description

 
Entry B01331
Name D-Arginine; D-2-Amino-5-guanidinovaleric acid
Formula C6H14N4O2
Weight 174.112
Canonical SMILES *N(*)[C@@H]([C@H](O)[O-])C(*)(*)C(*)(*)C(*)(*)[NH+]=C(N)N
InChI 1/C45H62N6O12.C10H13N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51,54,56,58,60,62H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q-5;;+3/b27-18-,36-21-,37-22-;;/t23-,24-,25-,26+,40+,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
CASRN® 157-06-2
COMPOUND C00792
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 174.204
LogP(o/w) -0.542
SlogP -4.8022
LogS 2.31566
SMR 4.14279
TPSA (A2) 132.16
Number of rings 0
Number of atoms 26
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 3
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 25
   Single bonds 23
   Rotatable single bonds 5
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 169.625
ASA (A2) 396.103
VSA (A2) 214.065
Density 0.979502
Diameter 8
Dipole (debye) 0
Globularity 0.0405102
Potential energy (kcal/mol) -0.273538
   angle bend energy 9.38651
   electrostatic energy -79.7545
   non-bond energy -75.0893
   out-of-plane energy 0.00206455
   solvation energy -134.711
   bond stretch-bend energy -0.8268
   torsion energy 0.877491
   Van del Waals energy 4.66522

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry