Index

Index

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Daunorubicin

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

GENERAL PROPERTIES
Molecular Formula	C27H30NO10
Molecular Weight (Da)	528.5278
# Atoms, heavy atoms, rotatable bonds	68     38     4
# H-bond donors / acceptors	5     10
Physiological charge	+1
Isoelectric point	8.46 [data] [plot]
Van der Waals volume (Å3)	456.82
logP (XLOGP3 CHEMAXON ALOGPS)	1.32 [data]   1.34   0.15
logS (CHEMAXON ALOGPS)	-4.37   -3.41
Molecular surface (Å2)	pol=194.52   nonpol=226.53   tot=421.05   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-6.01     -3.11     2.90
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.15202   B=0.05917   C=0.04590
Dipole in vacuum (Debye)	28.12     [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=0.113   [data] [plot]
Minimal projection area (Å2)	mean=73.62   [data] [plot]
Asphericity	mean=3.512   [data] [plot]
Acylindricity	mean=2.227   [data] [plot]
Kappa2	mean=0.261   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 06/07/2017