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	C16H17N3O4S
Molecular Weight (Da)	347.38888
# Atoms, heavy atoms, rotatable bonds	41     24     4
# H-bond donors / acceptors	1     6
Charge	-2
Isoelectric point	5.49 [data] [plot]
Van der Waals volume (Å3)	297.26
logP (XLOGP3 CHEMAXON ALOGPS)	-1.13 [data]
Molecular surface (Å2)	pol=133.40   nonpol=167.75   tot=301.15   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-4.92     0.22     5.14
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.41305   B=0.12151   C=0.10358
Dipole in vacuum (Debye)	14.58     [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=0.138   [data] [plot]
Minimal projection area (Å2)	mean=50.36   [data] [plot]
Asphericity	mean=2.715   [data] [plot]
Acylindricity	mean=1.306   [data] [plot]
Kappa2	mean=0.279   [data] [plot]

External links

[wiki] [pubchem]

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Maintained by G. Malloci

Last modified: 30/07/2015