Index

Index

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Cefepime

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

GENERAL PROPERTIES
Molecular Formula	C19H24N6O5S2
Molecular Weight (Da)	480.56106
# Atoms, heavy atoms, rotatable bonds	56     32     7
# H-bond donors / acceptors	2     8
Physiological charge	0
Isoelectric point	7.56 [data] [plot]
Van der Waals volume (Å3)	401.01
logP (XLOGP3 CHEMAXON ALOGPS)	1.11 [data]   -3.80   -0.37
logS (CHEMAXON ALOGPS)	-3.87   -4.49
Molecular surface (Å2)	pol=253.13   nonpol=137.85   tot=390.98   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.99     -1.68     4.31
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.24340   B=0.05120   C=0.04925
Dipole in vacuum (Debye)	17.21     [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=0.166   [data] [plot]
Minimal projection area (Å2)	mean=58.27   [data] [plot]
Asphericity	mean=4.418   [data] [plot]
Acylindricity	mean=1.224   [data] [plot]
Kappa2	mean=0.526   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015