Index

Index

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Tigecycline

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

GENERAL PROPERTIES
Molecular Formula	C29H40N5O8
Molecular Weight (Da)	586.6566
# Atoms, heavy atoms, rotatable bonds	82     42     7
# H-bond donors / acceptors	7     10
Physiological charge	1
Isoelectric point	7.00 [data] [plot]
Van der Waals volume (Å3)	538.85
logP (XLOGP3 CHEMAXON ALOGPS)	1.20 [data]   -0.83   0.74
logS (CHEMAXON ALOGPS)	-2.62   -4.97
Molecular surface (Å2)	pol=368.99   nonpol=136.33   tot=505.32   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.57     -1.76     3.81
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.18221   B=0.02824   C=0.02760
Dipole in vacuum (Debye)	39.83     [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=0.099   [data] [plot]
Minimal projection area (Å2)	mean=76.56   [data] [plot]
Asphericity	mean=5.493   [data] [plot]
Acylindricity	mean=1.227   [data] [plot]
Kappa2	mean=0.569   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015