3DMET: B05139

Universal description
 
Entry B05139
Name UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine
Formula C34H55N7O24P2
Weight 1007.28
Canonical SMILES C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](=O)([OH-])O[P@](=O)([OH-])OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)[C@@H]1NC(=O)C)C(=O)N[C@H](CCC(=O)[OH-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[OH-]
InChI 1/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,45,47-49,53,56,58H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,40,44,55)/q-4/p+1/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1
COMPOUND C04700
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -3
Weight 1004.76
LogP(o/w) -7.504
SlogP -12.1322
LogS -2.06541
SMR 20.3168
TPSA (A2) 478.29
Number of rings 3
Number of atoms 119
   Chiral atoms 15
   H-bond acceptor 15
   H-bond donor 9
   Acidic atoms 8
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 67
Number of bonds 121
   Single bonds 112
   Rotatable single bonds 26
   Double bonds 9
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 820
ASA (A2) 1152.63
VSA (A2) 917.143
Density 1.22901
Diameter 32
Dipole (debye) 0
Globularity 0.0670157
Potential energy (kcal/mol) -46.6717
   angle bend energy 92.7963
   electrostatic energy -309.211
   non-bond energy -232.835
   out-of-plane energy 1.69178
   solvation energy -418.398
   bond stretch-bend energy -8.70843
   torsion energy 57.9894
   Van del Waals energy 76.3759

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
status Undefined chiral atoms