Index

Index

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Ceftobiprole

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

GENERAL PROPERTIES
Molecular Formula	C20H22N8O6S2
Molecular Weight (Da)	534.56868
# Atoms, heavy atoms, rotatable bonds	58     36     6
# H-bond donors / acceptors	4     10
Physiological charge	0
Isoelectric point	6.50 [data] [plot]
Van der Waals volume (Å3)	425.46
logP (XLOGP3 CHEMAXON ALOGPS)	-1.79 [data]   -4.53   -1.07
logS (CHEMAXON ALOGPS)	-4.23   -3.75
Molecular surface (Å2)	pol=318.45   nonpol=100.73   tot=419.18   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.11     -1.87     3.24
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.22222   B=0.03515   C=0.03314
Dipole in vacuum (Debye)	37.38     [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=0.152   [data] [plot]
Minimal projection area (Å2)	mean=61.50   [data] [plot]
Asphericity	mean=5.030   [data] [plot]
Acylindricity	mean=1.356   [data] [plot]
Kappa2	mean=0.596   [data] [plot]
External links	[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015