Package name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Package ID: 1963
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:28
Modified at 2016-09-03 23:08:28

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:28 | Modified at 2016-09-03 23:08:28 | [download zip]
Type Description Hash (SHA1)
Topology MYF.itp c2720a0a1fe522ca1bec0db84e09375009478a0c
Structure MYF.pdb 5202082b221d4e31117c7a68bde2c9bb33949369

Compound details
Ligand code MYF
Molecule identifier 3662EF4077A887EB
Displayed name 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Canonical IUPAC name 5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
Formula C15H10O7
Molecular weight 302.24
Charge 0
Number of atoms 32
SMILES OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(O)C(=C3)O)O)O
PubChem CID 5281701
CAS RN 520-31-0
Other names 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one • 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromenone • 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone • 520-31-0 • BSPBio_003253 • KBio1_001866 • KBioSS_002071 • Spectrum_001591 • Spectrum5_000615 • Spectrum4_001678 • MYF • KBio2_002071 • KBio2_004639 • KBio2_007207 • ST5309243 • KBioGR_002235 • NCGC00095682-01 • DivK1c_006922 • Spectrum3_001617 • KBio3_002473 • SPECTRUM1504115 • 5,7,3prime,4prime,5prime-Pentahydroxyflavone • C10192 • Tricetin • SPBio_000722 • Spectrum2_000741 • SDCCGMLS-0066804.P001 • SpecPlus_000826

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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