Index

Index

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Doripenem

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

GENERAL PROPERTIES
Molecular Formula	C15H24N4O6S2
Molecular Weight (Da)	420.50426
# Atoms, heavy atoms, rotatable bonds	51     27     6
# H-bond donors / acceptors	4     7
Physiological charge	0
Isoelectric point	6.55 [data] [plot]
Van der Waals volume (Å3)	348.83
logP (XLOGP3 CHEMAXON ALOGPS)	-2.78 [data]   -5.56   -0.84
logS (CHEMAXON ALOGPS)	-2.35   -2.62
Molecular surface (Å2)	pol=323.44   nonpol=42.61   tot=366.05   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.34     -0.43     4.91
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.36811   B=0.05799   C=0.05326
Dipole in vacuum (Debye)	35.43     [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=0.141   [data] [plot]
Minimal projection area (Å2)	mean=51.61   [data] [plot]
Asphericity	mean=4.079   [data] [plot]
Acylindricity	mean=1.055   [data] [plot]
Kappa2	mean=0.547   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015