tetrodotoxin, zwitterionic form 1 (Woodward form) + 3H2O G=-1424.666178 DG = -1.5 kcal/mol
DOI: 10.14469/hpc/6344 Metadata
Created: 2019-11-26 06:49
Last modified: 2019-11-29 06:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 50MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/6278 | The structure of tetrodotoxin |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1424.666178 |
inchi | InChI=1S/C11H17N3O8.3H2O/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;;;/h2-7,13-19H,1,12H2;3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1 |
inchi | InChI=1S/C11H23N3O11/c12-8-13-6(17)2-4-9(18,1-15)5-3(16)10(2,14-8)7-11(21-4,22-5)25(26-19,27-20)29-24-28-23-7/h2-7,13-20,24H,1,12H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 |
inchi | InChI=1S/C11H17N3O8.3H2O/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5;;;/h2-7,13-19H,1,12H2;3*1H2/t2-,3-,4-,5+,6-,7+,9+,10-,11+;;;/m1.../s1 |
inchikey | UABSHYZOSXSMCH-QOZOJKKESA-N |
inchikey | CYMLGIFNMROUFC-WYNVPTRISA-N |