Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C22H30N7O5 |
Molecular Weight (Da) | 472.5175 |
# Atoms, heavy atoms, rotatable bonds | 65     35     8 |
# H-bond donors / acceptors | 5     8 |
Physiological charge | +1 |
Isoelectric point | 10.13 [data] [plot] |
Van der Waals volume (Å3) | 423.02 |
logP (XLOGP3 CHEMAXON ALOGPS) | 0.13 [data]   -7.33   -1.41 |
logS (CHEMAXON ALOGPS) | -3.59   -3.60 |
Molecular surface (Å2) | pol=195.46   nonpol=209.06   tot=404.52   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.89     -0.83     5.06 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.18406   B=0.07570   C=0.06154 |
Dipole in vacuum (Debye) | 21.02     [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=0.192   [data] [plot] |
Minimal projection area (Å2) | mean=68.57   [data] [plot] |
Asphericity | mean=3.914   [data] [plot] |
Acylindricity | mean=1.046   [data] [plot] |
Kappa2 | mean=0.469   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 10/07/2017 |