Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C18H19FN3N3O4 |
Molecular Weight (Da) | 360.3595632 |
# Atoms, heavy atoms, rotatable bonds | 45     26     2 |
# H-bond donors / acceptors | 0     7 |
Physiological charge | -1 |
Isoelectric point | 5.97 [data] [plot] |
Van der Waals volume (Å3) | 308.00 |
logP (XLOGP3 CHEMAXON ALOGPS) | 0.82 [data]   0.65   1.63 |
logS (CHEMAXON ALOGPS) | -2.91   -1.72 |
Molecular surface (Å2) | pol=41.27   nonpol=260.80   tot=302.07   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.09     -0.95     4.14 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.46731   B=0.10964   C=0.09206 |
Dipole in vacuum (Debye) | 25.95     [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=0.072   [data] [plot] |
Minimal projection area (Å2) | mean=46.78   [data] [plot] |
Asphericity | mean=3.255   [data] [plot] |
Acylindricity | mean=1.525   [data] [plot] |
Kappa2 | mean=0.397   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |