Index

Index

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Aztreonam

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

GENERAL PROPERTIES
Molecular Formula	C13H15N5O8S2
Molecular Weight (Da)	433.41690
# Atoms, heavy atoms, rotatable bonds	43     28     6
# H-bond donors / acceptors	2     11
Physiological charge	-2
Isoelectric point	1.07 [data] [plot]
Van der Waals volume (Å3)	331.56
logP (XLOGP3 CHEMAXON ALOGPS)	0.28 [data]   -1.92   1.05
logS (CHEMAXON ALOGPS)	-4.38   -3.23
Molecular surface (Å2)	pol=225.97   nonpol=108.00   tot=333.97   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.44     -1.16     4.28
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.22245   B=0.08870   C=0.07297
Dipole in vacuum (Debye)	20.93     [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=0.133   [data] [plot]
Minimal projection area (Å2)	mean=58.40   [data] [plot]
Asphericity	mean=2.803   [data] [plot]
Acylindricity	mean=1.961   [data] [plot]
Kappa2	mean=0.239   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015