Index

Index

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Meropenem compound2

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

GENERAL PROPERTIES
Molecular Formula	C17H25N3O5S
Molecular Weight (Da)	383.46250
# Atoms, heavy atoms, rotatable bonds	51     26     5
# H-bond donors / acceptors	2     5
Physiological charge	0
Isoelectric point	5.58 [data] [plot]
Van der Waals volume (Å3)	340.41
logP (XLOGP3 CHEMAXON ALOGPS)	-1.25 [data]   -3.90   -0.41
logS (CHEMAXON ALOGPS)	-2.77   -3.26
Molecular surface (Å2)	pol=291.53   nonpol=52.73   tot=344.26   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.52     -0.59     4.93
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.34054   B=0.08455   C=0.07669
Dipole in vacuum (Debye)	28.67     [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=54.82   [data] [plot]
Asphericity	mean=3.864   [data] [plot]
Acylindricity	mean=1.039   [data] [plot]
Kappa2	mean=0.476   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015