Molnupiravir, enol form G = -1197.891638

DOI: 10.14469/hpc/7981 Metadata

Created: 2021-03-07 16:25

Last modified: 2021-03-14 07:39

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/7990 The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers.

Subject Keywords

KeywordValue
Gibbs_Energy -1197.891638
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/h3-4,6-7,9-11,17-18,20-21H,5H2,1-2H3/t7-,9-,10-,11-/m1/s1
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/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
inchikey IVQHUBRLEMXHGE-QCNRFFRDSA-N
inchikey HTNPEHXGEKVIHG-QCNRFFRDSA-N
inchikey IVQHUBRLEMXHGE-QCNRFFRDSA-N

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