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	C16H18N3O4S
Molecular Weight (Da)	348.39682
# Atoms, heavy atoms, rotatable bonds	42     24     4
# H-bond donors / acceptors	2     5
Charge	-1
Isoelectric point	5.49 [data] [plot]
Van der Waals volume (Å3)	299.28
logP (XLOGP3 CHEMAXON ALOGPS)	-1.13 [data]
Molecular surface (Å2)	pol=192.62   nonpol=109.23   tot=301.85   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.47     -0.28     5.19
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.39441   B=0.13369   C=0.11418
Dipole in vacuum (Debye)	18.73     [fig]
COMPUTED MD PROPERTIES
First and second water shells	[data] [plot]
Intramolecular / water H-bonds	[data] [data]
Cluster analysis	[txt] [pdb]
Root mean square fluctuation (nm)	mean=0.157   [data] [plot]
Minimal projection area (Å2)	mean=48.20   [data] [plot]
Asphericity	mean=3.213   [data] [plot]
Acylindricity	mean=1.057   [data] [plot]
Kappa2	mean=0.392   [data] [plot]

External links

[wiki] [pubchem]

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Maintained by G. Malloci

Last modified: 30/07/2015