Index Index

Cefpirome



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


GENERAL PROPERTIES
Molecular Formula C22H22N6O5S2
Molecular Weight (Da) 515.57728
# Atoms, heavy atoms, rotatable bonds 57     35     7
# H-bond donors / acceptors 2     8
Physiological charge 0
Isoelectric point 7.46 [data] [plot]
Van der Waals volume (Å3) 420.22
logP (XLOGP3 CHEMAXON ALOGPS) 2.11 [data]   -3.97   -1.01
logS (CHEMAXON ALOGPS) -5.16   -4.90
Molecular surface (Å2) pol=143.71   nonpol=273.38   tot=417.09   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.82     -2.23     3.59
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.25121   B=0.03526   C=0.03439
Dipole in vacuum (Debye) 16.99     [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=0.173   [data] [plot]
Minimal projection area (Å2) mean=62.12   [data] [plot]
Asphericity mean=4.737   [data] [plot]
Acylindricity mean=1.248   [data] [plot]
Kappa2 mean=0.539   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



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