Index Index

Ertapenem



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


GENERAL PROPERTIES
Molecular Formula C22H24N3O7S
Molecular Weight (Da) 474.50686
# Atoms, heavy atoms, rotatable bonds 57     33     7
# H-bond donors / acceptors 3     7
Physiological charge -1
Isoelectric point 3.73 [data] [plot]
Van der Waals volume (Å3) 402.97
logP (XLOGP3 CHEMAXON ALOGPS) -0.16 [data]   -3.21   0.28
logS (CHEMAXON ALOGPS) -4.90   -4.29
Molecular surface (Å2) pol=320.36   nonpol=77.94   tot=398.30   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.35     -0.84     4.51
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.29220   B=0.03395   C=0.03328
Dipole in vacuum (Debye) 26.92     [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=0.172   [data] [plot]
Minimal projection area (Å2) mean=57.41   [data] [plot]
Asphericity mean=4.901   [data] [plot]
Acylindricity mean=1.201   [data] [plot]
Kappa2 mean=0.614   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



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