Molnupiravir, nitrone-keto form G = -1197.915141
DOI: 10.14469/hpc/7985 Metadata
Created: 2021-03-10 06:34
Last modified: 2021-03-18 17:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 39MB | 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/7990 | The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1197.915141 |
| inchi | InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18H,5H2,1-2H3,(H2,14,15,20)/t7-,9-,10-,11-/m1/s1 |
| inchikey | LSSGXJQSHIWKOU-QCNRFFRDSA-N |