Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C23H27N3O7 |
Molecular Weight (Da) | 457.47638 |
# Atoms, heavy atoms, rotatable bonds | 60     33     2 |
# H-bond donors / acceptors | 5     9 |
Physiological charge | 0 |
Isoelectric point | 6.41 [data] [plot] |
Van der Waals volume (Å3) | 403.66 |
logP (XLOGP3 CHEMAXON ALOGPS) | 1.85 [data]   -1.53   0.20 |
logS (CHEMAXON ALOGPS) | -2.46   -3.89 |
Molecular surface (Å2) | pol=211.54   nonpol=157.72   tot=369.26   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.50     -2.15     3.35 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.21551   B=0.07560   C=0.07020 |
Dipole in vacuum (Debye) | 10.94     [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=67.51   [data] [plot] |
Asphericity | mean=3.353   [data] [plot] |
Acylindricity | mean=0.938   [data] [plot] |
Kappa2 | mean=0.295   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |