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	C16H20N3O4S
Molecular Weight (Da)	350.41270
# Atoms, heavy atoms, rotatable bonds	44     24     4
# H-bond donors / acceptors	3     4
Charge	+1
Isoelectric point	5.49 [data] [plot]
Van der Waals volume (Å3)	304.28
logP (XLOGP3 CHEMAXON ALOGPS)	-1.78 [data]
Molecular surface (Å2)	pol=181.69   nonpol=129.21   tot=310.90   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-6.80     -1.07     5.73
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.41639   B=0.11928   C=0.10256
Dipole in vacuum (Debye)	15.3     [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=0.155   [data] [plot]
Minimal projection area (Å2)	mean=50.35   [data] [plot]
Asphericity	mean=3.068   [data] [plot]
Acylindricity	mean=1.141   [data] [plot]
Kappa2	mean=0.343   [data] [plot]

External links

[wiki] [pubchem]

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Maintained by G. Malloci

Last modified: 30/07/2015