Index Index

Biapenem



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FORCE-FIELD PARAMETERS
GAFF files [pdb]
[frcmod]
[prep_chelpg]
[prep_mk]
[prep_mk_hf]


GENERAL PROPERTIES
Molecular Formula C15H18N4O4S
Molecular Weight (Da) 350.39282
# Atoms, heavy atoms, rotatable bonds 42     24     4
# H-bond donors / acceptors 1     5
Physiological charge 0
Van der Waals volume (Å3) 292.76
Isoelectric point 9.26 [data] [plot]
logP (XLOGP3 CHEMAXON ALOGPS) 1.43 [data]   -6.06   -1.97
logS (CHEMAXON ALOGPS) -3.12   -2.17
Molecular surface (Å2) pol=199.79   nonpol=90.25   tot=290.04   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.60     -1.62     3.98
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.50361   B=0.12309   C=0.11116
Dipole in vacuum (Debye) 16.81     [fig]
COMPUTED MD PROPERTIES
First and second water shells [data] [plot]
Intramolecular / water H-bonds [data] [data]
Cluster analysis [txt] [pdb] [tgz]
Root mean square fluctuation (nm) mean=0.095   [data] [plot]
Minimal projection area (Å2) mean=47.40   [data] [plot]
Asphericity mean=3.432   [data] [plot]
Acylindricity mean=0.936   [data] [plot]
Kappa2 mean=0.462   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015