Index

Index

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Carumonam

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

GENERAL PROPERTIES
Molecular Formula	C12H12N6O10S2
Molecular Weight (Da)	464.38788
# Atoms, heavy atoms, rotatable bonds	42     30     9
# H-bond donors / acceptors	3     12
Physiological charge	-2
Isoelectric point	0.82 [data] [plot]
Van der Waals volume (Å3)	337.21
logP (XLOGP3 CHEMAXON ALOGPS)	-1.36 [data]   -3.88     -0.05
logS (CHEMAXON ALOGPS)	-3.75   -3.11
Molecular surface (Å2)	pol=295.15   nonpol=67.33   tot=362.48   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.47     -1.54     3.93
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.18477   B=0.06535   C=0.05980
Dipole in vacuum (Debye)	21.45     [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=0.141   [data] [plot]
Minimal projection area (Å2)	mean=59.70   [data] [plot]
Asphericity	mean=2.822   [data] [plot]
Acylindricity	mean=1.807   [data] [plot]
Kappa2	mean=0.242   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015