Index

Index

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Carbenicillin

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

GENERAL PROPERTIES
Molecular Formula	C17H16N2O6S
Molecular Weight (Da)	376.38374
# Atoms, heavy atoms, rotatable bonds	42     26     5
# H-bond donors / acceptors	1     6
Physiological charge	-2
Isoelectric point	undefined [data] [plot]
Van der Waals volume (Å3)	312.93
logP (XLOGP3 CHEMAXON ALOGPS)	2.95 [data]   0.82   1.31
logS (CHEMAXON ALOGPS)	-5.59   -2.99
Molecular surface (Å2)	pol=217.47   nonpol=88.72   tot=306.19   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.41     0.12     5.53
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.52315   B=0.08084   C=0.07907
Dipole in vacuum (Debye)	11.68     [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=0.150   [data] [plot]
Minimal projection area (Å2)	mean=50.00   [data] [plot]
Asphericity	mean=3.422   [data] [plot]
Acylindricity	mean=0.981   [data] [plot]
Kappa2	mean=0.437   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015