Index

Index

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Panipenem

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

GENERAL PROPERTIES
Molecular Formula	C15H21N3O4S
Molecular Weight (Da)	339.40994
# Atoms, heavy atoms, rotatable bonds	44     23     5
# H-bond donors / acceptors	2     5
Physiological charge	0
Van der Waals volume (Å3)	301.10
Isoelectric point	8.14 [data] [plot]
logP (XLOGP3 CHEMAXON ALOGPS)	-1.54 [data]   -4.05   -1.66
logS (CHEMAXON ALOGPS)	-1.93   -2.29
Molecular surface (Å2)	pol=293.68   nonpol=12.76   tot=306.44   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.54     -0.78     4.76
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.53166   B=0.11075   C=0.10336
Dipole in vacuum (Debye)	23.07     [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=0.120   [data] [plot]
Minimal projection area (Å2)	mean=48.50   [data] [plot]
Asphericity	mean=3.740   [data] [plot]
Acylindricity	mean=1.159   [data] [plot]
Kappa2	mean=0.499   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015