3DMET: B04910

Universal description

 
Entry B04910
Name methanofuran; carbon dioxide reduction factor
Formula C34H44N4O15
Weight 748.733
Canonical SMILES NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1
InChI 1/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24-,25+,26+/m1/s1
KEGG C00862
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 748.739
LogP(o/w) -0.925
SlogP 1.25457
LogS -2.99931
SMR 18.0453
TPSA (A2) 322.19
Number of rings 2
Number of atoms 97
   Chiral atoms 4
   H-bond acceptor 15
   H-bond donor 14
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 11
    Heavy atoms 53
Number of bonds 98
   Single bonds 79
   Rotatable single bonds 26
   Double bonds 8
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 669.625
ASA (A2) 1083.34
VSA (A2) 771.787
Density 1.11815
Diameter 32
Dipole (debye) 2.95256
Globularity 0.132369
Potential energy (kcal/mol) 3.54782
   angle bend energy 24.9101
   electrostatic energy -101.474
   non-bond energy -34.5142
   out-of-plane energy 0.716413
   solvation energy 13.3223
   bond stretch-bend energy 1.22889
   torsion energy 3.69411
   Van del Waals energy 66.96