Index

Index

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Ceftazidime

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

GENERAL PROPERTIES
Molecular Formula	C22H21N6O7S2
Molecular Weight (Da)	545.56814
# Atoms, heavy atoms, rotatable bonds	58     37     9
# H-bond donors / acceptors	2     10
Physiological charge	-1
Isoelectric point	3.97 [data] [plot]
Van der Waals volume (Å3)	440.58
logP (XLOGP3 CHEMAXON ALOGPS)	2.26 [data]   -4.55   -1.13
logS (CHEMAXON ALOGPS)	-5.60   -4.94
Molecular surface (Å2)	pol=210.53   nonpol=200.58   tot=411.11   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.48     -2.28     3.20
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.15556   B=0.04764   C=0.04033
Dipole in vacuum (Debye)	25.50     [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=0.184   [data] [plot]
Minimal projection area (Å2)	mean=68.32   [data] [plot]
Asphericity	mean=3.989   [data] [plot]
Acylindricity	mean=1.616   [data] [plot]
Kappa2	mean=0.388   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015