3DMET: B04806

Universal description

 
Entry B04806
Name tetrahydrofolate; 5,6,7,8-tetrahydrofolate; tetrahydrofolic acid; THF; (6S)-tetrahydrofolate; (6S)-tetrahydrofolic acid; (6S)-THFA
Formula C19H23N7O6
Weight 445.432
Canonical SMILES Nc1nc2NC[C@@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)Nc2c(=O)[nH]1
InChI 1/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1
KEGG C00101
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 445.436
LogP(o/w) -0.962
SlogP -1.6787
LogS -2.52914
SMR 11.2409
TPSA (A2) 207.27
Number of rings 3
Number of atoms 55
   Chiral atoms 2
   H-bond acceptor 7
   H-bond donor 10
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 32
Number of bonds 57
   Single bonds 45
   Rotatable single bonds 9
   Double bonds 6
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 388.25
ASA (A2) 726.192
VSA (A2) 445.872
Density 1.14729
Diameter 19
Dipole (debye) 0.850873
Globularity 0.0348313
Potential energy (kcal/mol) 201768
   angle bend energy 201748
   electrostatic energy -201765
   non-bond energy 201718
   out-of-plane energy 201718
   solvation energy 201688
   bond stretch-bend energy 201718
   torsion energy 201730
   Van del Waals energy 201766