Index

Index

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Tigemonam

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

GENERAL PROPERTIES
Molecular Formula	C12H13N5O9S2
Molecular Weight (Da)	435.38972
# Atoms, heavy atoms, rotatable bonds	41     28     8
# H-bond donors / acceptors	2     11
Physiological charge	-2
Isoelectric point	0.99 [data] [plot]
Van der Waals volume (Å3)	323.85
logP (XLOGP3 CHEMAXON ALOGPS)	-0.08 [data]   -2.50   0.84
logS (CHEMAXON ALOGPS)	-4.26   -3.26
Molecular surface (Å2)	pol=257.06   nonpol=68.47   tot=325.53   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.54     -1.27     4.27
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.27234   B=0.07630   C=0.06557
Dipole in vacuum (Debye)	24.31     [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=0.166   [data] [plot]
Minimal projection area (Å2)	mean=55.73   [data] [plot]
Asphericity	mean=3.103   [data] [plot]
Acylindricity	mean=1.893   [data] [plot]
Kappa2	mean=0.302   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015