Index

Index

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Ampicillin

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

GENERAL PROPERTIES
Molecular Formula	C16H19N3O4S
Molecular Weight (Da)	349.40476
# Atoms, heavy atoms, rotatable bonds	43     24     4
# H-bond donors / acceptors	2     4
Physiological charge	0
Isoelectric point	5.49 [data] [plot]
Van der Waals volume (Å3)	301.97
logP (XLOGP3 CHEMAXON ALOGPS)	-1.13 [data]   -2.01   -1.08
logS (CHEMAXON ALOGPS)	-5.42   -3.94
Molecular surface (Å2)	pol=213.76   nonpol=90.08   tot=303.84   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.53     -0.99     4.54
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.41305   B=0.12151   C=0.10358
Dipole in vacuum (Debye)	35.11     [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=0.156   [data] [plot]
Minimal projection area (Å2)	mean=50.47   [data] [plot]
Asphericity	mean=2.964   [data] [plot]
Acylindricity	mean=1.145   [data] [plot]
Kappa2	mean=0.326   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015