Index

Index

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Amitriptyline

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

GENERAL PROPERTIES
Molecular Formula	C20H24N
Molecular Weight (Da)	278.41126
# Atoms, heavy atoms, rotatable bonds	45     21     3
# H-bond donors / acceptors	1     0
Physiological charge	+1
Isoelectric point	undefined   [data] [plot]
Van der Waals volume (Å3)	288.66
logP (XLOGP3 CHEMAXON ALOGPS)	4.41 [data]   4.81   5.10
logS (CHEMAXON ALOGPS)	-4.39   -4.79
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-6.33     -1.02     5.31/td>
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.34673   B=0.25316   C=0.18973
Dipole in vacuum (Debye)	13.20   [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=0.102   [data] [plot]
Minimal projection area (Å2)	mean=57.76   [data] [plot]
Asphericity	mean=2.268   [data] [plot]
Acylindricity	mean=1.289   [data] [plot]
Kappa2	mean=0.156   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified 05/09/2019