Index

Index

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Azlocillin

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

GENERAL PROPERTIES
Molecular Formula	C20H22N5O6S
Molecular Weight (Da)	460.48358
# Atoms, heavy atoms, rotatable bonds	54     32     5
# H-bond donors / acceptors	3     6
Physiological charge	-1
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	384.63
logP (XLOGP3 CHEMAXON ALOGPS)	1.35 [data]   -0.33   0.77
logS (CHEMAXON ALOGPS)	-6.03   -2.50
Molecular surface (Å2)	pol=255.64   nonpol=124.60   tot=380.24   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.49     -0.48     5.01
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.26419   B=0.05626   C=0.05034
Dipole in vacuum (Debye)	27.96     [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=0.138   [data] [plot]
Minimal projection area (Å2)	mean=67.70   [data] [plot]
Asphericity	mean=2.866   [data] [plot]
Acylindricity	mean=1.882   [data] [plot]
Kappa2	mean=0.204   [data] [plot]

[chemspider]

External links

[wiki] [pubchem]

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Maintained by G. Malloci

Last modified: 15/12/2015