Index Index

Nocardicin



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


GENERAL PROPERTIES
Molecular Formula C23H22N4O9
Molecular Weight (Da) 498.44218
# Atoms, heavy atoms, rotatable bonds 58     36     11
# H-bond donors / acceptors 3     9
Physiological charge -2
Isoelectric point 2.40 [data] [plot]
Van der Waals volume (Å3) 420.39
logP (XLOGP3 CHEMAXON ALOGPS) -0.35 [data]   -2.46   0.10
logS (CHEMAXON ALOGPS) -5.73   -4.09
Molecular surface (Å2) pol=338.74   nonpol=76.25   tot=414.99   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -4.03     -0.13     3.90
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.09533   B=0.08406   C=0.05085
Dipole in vacuum (Debye) 31.50     [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=0.158   [data] [plot]
Minimal projection area (Å2) mean=72.79   [data] [plot]
Asphericity mean=3.308   [data] [plot]
Acylindricity mean=1.877   [data] [plot]
Kappa2 mean=0.270   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015