Index

Index

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Piperacillin

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

GENERAL PROPERTIES
Molecular Formula	C23H26N5O7S
Molecular Weight (Da)	516.54684
# Atoms, heavy atoms, rotatable bonds	62     36     6
# H-bond donors / acceptors	2     7
Physiological charge	-1
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	438.64
logP (XLOGP3 CHEMAXON ALOGPS)	1.78 [data]   -0.26   1.02
logS (CHEMAXON ALOGPS)	-6.82   -3.22
Molecular surface (Å2)	pol=292.84   nonpol=137.25   tot=430.09   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.49     -1.58     3.91
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.21739   B=0.03926   C=0.03572
Dipole in vacuum (Debye)	31.19     [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=0.151   [data] [plot]
Minimal projection area (Å2)	mean=77.45   [data] [plot]
Asphericity	mean=3.103   [data] [plot]
Acylindricity	mean=2.295   [data] [plot]
Kappa2	mean=0.220   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015