Index

Index

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Benzylpenicillin

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

GENERAL PROPERTIES
Molecular Formula	C16H17N2O4S
Molecular Weight (Da)	333.38218
# Atoms, heavy atoms, rotatable bonds	40     23     4
# H-bond donors / acceptors	1     4
Physiological charge	-1
Isoelectric point	0.39 [data] [plot]
Van der Waals volume (Å3)	287.31
logP (XLOGP3 CHEMAXON ALOGPS)	1.95 [data]   1.08   1.57
logS (CHEMAXON ALOGPS)	-5.05   -3.02
Molecular surface (Å2)	pol=140.25   nonpol=141.60   tot=281.85   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.47     -0.27     5.20
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.51292   B=0.11356   C=0.10575
Dipole in vacuum (Debye)	17.53     [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=0.149   [data] [plot]
Minimal projection area (Å2)	mean=46.67   [data] [plot]
Asphericity	mean=3.157   [data] [plot]
Acylindricity	mean=1.073   [data] [plot]
Kappa2	mean=0.399   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015