Index

Index

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Puromycin

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

GENERAL PROPERTIES
Molecular Formula	C22H30N7O5
Molecular Weight (Da)	472.5175
# Atoms, heavy atoms, rotatable bonds	65     35     8
# H-bond donors / acceptors	5     8
Physiological charge	+1
Isoelectric point	10.13 [data] [plot]
Van der Waals volume (Å3)	423.02
logP (XLOGP3 CHEMAXON ALOGPS)	0.13 [data]   -7.33   -1.41
logS (CHEMAXON ALOGPS)	-3.59   -3.60
Molecular surface (Å2)	pol=195.46   nonpol=209.06   tot=404.52   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.89     -0.83     5.06
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.18406   B=0.07570   C=0.06154
Dipole in vacuum (Debye)	21.02     [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=0.192   [data] [plot]
Minimal projection area (Å2)	mean=68.57   [data] [plot]
Asphericity	mean=3.914   [data] [plot]
Acylindricity	mean=1.046   [data] [plot]
Kappa2	mean=0.469   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 10/07/2017