Index

Index

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Chlorpromazine

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

GENERAL PROPERTIES
Molecular Formula	C17H20ClN2S
Molecular Weight (Da)	319.8721
# Atoms, heavy atoms, rotatable bonds	41     21     4
# H-bond donors / acceptors	1     1
Physiological charge	+1
Isoelectric point	undefined   [data] [plot]
Van der Waals volume (Å3)	288.66
logP (XLOGP3 CHEMAXON ALOGPS)	4.77 [data]   4.54   5.18
logS (CHEMAXON ALOGPS)	-4.85   -4.88
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.56     -0.75     4.81/td>
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.29268   B=0.19992   C=0.14957
Dipole in vacuum (Debye)	15.83   [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=0.102   [data] [plot]
Minimal projection area (Å2)	mean=55.95   [data] [plot]
Asphericity	mean=1.902   [data] [plot]
Acylindricity	mean=1.423   [data] [plot]
Kappa2	mean=0.113   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified 05/09/2019