Index

Index

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Ertapenem

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

GENERAL PROPERTIES
Molecular Formula	C22H24N3O7S
Molecular Weight (Da)	474.50686
# Atoms, heavy atoms, rotatable bonds	57     33     7
# H-bond donors / acceptors	3     7
Physiological charge	-1
Isoelectric point	3.73 [data] [plot]
Van der Waals volume (Å3)	402.97
logP (XLOGP3 CHEMAXON ALOGPS)	-0.16 [data]   -3.21   0.28
logS (CHEMAXON ALOGPS)	-4.90   -4.29
Molecular surface (Å2)	pol=320.36   nonpol=77.94   tot=398.30   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.35     -0.84     4.51
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.29220   B=0.03395   C=0.03328
Dipole in vacuum (Debye)	26.92     [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=0.172   [data] [plot]
Minimal projection area (Å2)	mean=57.41   [data] [plot]
Asphericity	mean=4.901   [data] [plot]
Acylindricity	mean=1.201   [data] [plot]
Kappa2	mean=0.614   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015