Index

Index

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Cefotaxime

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

GENERAL PROPERTIES
Molecular Formula	C16H16N5O7S2
Molecular Weight (Da)	454.45754
# Atoms, heavy atoms, rotatable bonds	46     30     8
# H-bond donors / acceptors	2     9
Physiological charge	-1
Isoelectric point	3.63 [data] [plot]
Van der Waals volume (Å3)	356.09
logP (XLOGP3 CHEMAXON ALOGPS)	0.46 [data]   -1.91   0.75
logS (CHEMAXON ALOGPS)	-4.35   -3.46
Molecular surface (Å2)	pol=176.23   nonpol=187.50   tot=363.73   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.59     -1.64     3.95
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.24651   B=0.05903   C=0.05518
Dipole in vacuum (Debye)	19.81     [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=0.140   [data] [plot]
Minimal projection area (Å2)	mean=58.83   [data] [plot]
Asphericity	mean=3.952   [data] [plot]
Acylindricity	mean=1.476   [data] [plot]
Kappa2	mean=0.434   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015