Index Index

Aminopenicillanic Acid



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


GENERAL PROPERTIES
Molecular Formula C8H11N2O3S
Molecular Weight (Da) 215.24954
# Atoms, heavy atoms, rotatable bonds 25     14     1
# H-bond donors / acceptors 1     4
Physiological charge -1
Isoelectric point 5.55 [data] [plot]
Van der Waals volume (Å3) 179.18
logP (XLOGP3 CHEMAXON ALOGPS) -2.18 [data]   -2.84   -0.39
logS (CHEMAXON ALOGPS) -3.21   -0.92
Molecular surface (Å2) pol=156.48   nonpol=26.36   tot=182.84   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.42     0.24     5.66
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.92884   B=0.54848   C=0.42114
Dipole in vacuum (Debye) 9.54     [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=0.061   [data] [plot]
Minimal projection area (Å2) mean=38.07   [data] [plot]
Asphericity mean=1.702   [data] [plot]
Acylindricity mean=0.715   [data] [plot]
Kappa2 mean=0.158   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



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