Index

Index

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Imipenem

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

GENERAL PROPERTIES
Molecular Formula	C12H17N3O4S
Molecular Weight (Da)	299.34608
# Atoms, heavy atoms, rotatable bonds	37     20     6
# H-bond donors / acceptors	3   5
Physiological charge	0
Van der Waals volume (Å3)	257.27
Isoelectric point	7.46 [data] [plot]
logP o/w (XLOGP3 CHEMAXON ALOGPS)	0.33 [data]   -3.80   -0.50
logS (CHEMAXON ALOGPS)	-2.62   -2.27
Molecular surface (Å2)	pol=246.14   nonpol=12.70   tot=258.84   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.81     -0.73     5.08
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.45404   B=0.21246   C=0.20073
Dipole in vacuum (Debye)	13.75     [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=0.111   [data] [plot]
Minimal projection area (Å2)	mean=44.68   [data] [plot]
Asphericity	mean=3.469   [data] [plot]
Acylindricity	mean=1.255   [data] [plot]
Kappa2	mean=0.477   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015