Index

Index

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Clavulanic Acid

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

GENERAL PROPERTIES
Molecular Formula	C8H8NO5
Molecular Weight (Da)	198.15282
# Atoms, heavy atoms, rotatable bonds	22     14     2
# H-bond donors / acceptors	1     5
Physiological charge	-1
Isoelectric point	0.38 [data] [plot]
Van der Waals volume (Å3)	159.22
logP (XLOGP3 CHEMAXON ALOGPS)	-0.80 [data]   -1.52   -1.37
logS (CHEMAXON ALOGPS)	-1.37   0.41
Molecular surface (Å2)	pol=173.46   nonpol=0.00   tot=173.46   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.44     0.05     5.49
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.80361   B=0.57460   C=0.41213
Dipole in vacuum (Debye)	8.08     [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=0.050   [data] [plot]
Minimal projection area (Å2)	mean=37.47   [data] [plot]
Asphericity	mean=1.741   [data] [plot]
Acylindricity	mean=1.209   [data] [plot]
Kappa2	mean=0.186   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015