Index

Index

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Tazobactam

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

GENERAL PROPERTIES
Molecular Formula	C10H11N4O5S
Molecular Weight (Da)	299.28314
# Atoms, heavy atoms, rotatable bonds	31     20     3
# H-bond donors / acceptors	0     7
Physiological charge	-1
Isoelectric point	1.79 [data] [plot]
Van der Waals volume (Å3)	229.84
logP (XLOGP3 CHEMAXON ALOGPS)	-1.33 [data]   -1.40   -1.69
logS (CHEMAXON ALOGPS)	-1.55   -1.50
Molecular surface (Å2)	pol=188.69   nonpol=28.94   tot=217.63   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.77     -0.31     5.46
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.54485   B=0.26331   C=0.20516
Dipole in vacuum (Debye)	5.46     [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=0.085   [data] [plot]
Minimal projection area (Å2)	mean=44.16   [data] [plot]
Asphericity	mean=1.969   [data] [plot]
Acylindricity	mean=1.004   [data] [plot]
Kappa2	mean=0.184   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015