Index

Index

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Faropenem

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

GENERAL PROPERTIES
Molecular Formula	C12H14NO5S
Molecular Weight (Da)	284.30826
# Atoms, heavy atoms, rotatable bonds	33     19     3
# H-bond donors / acceptors	1   5
Physiological charge	-1
Van der Waals volume (Å3)	234.57
Isoelectric point	0.68 [data] [plot]
logP (XLOGP3 CHEMAXON ALOGPS)	0.92 [data]   -0.75   0.38
logS (CHEMAXON ALOGPS)	-2.21   -1.35
Molecular surface (Å2)	pol=181.59   nonpol=61.61   tot=243.20   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.28     -0.39     4.89
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.590191   B=0.21940   C=0.17198
Dipole in vacuum (Debye)	11.34     [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=0.060   [data] [plot]
Minimal projection area (Å2)	mean=40.41   [data] [plot]
Asphericity	mean=3.205   [data] [plot]
Acylindricity	mean=1.105   [data] [plot]
Kappa2	mean=0.496   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 15/12/2015