Package name: 5,7-dihydroxy-2-phenylchromen-4-one

Package ID: 678
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:33
Modified at 2016-09-03 23:05:33

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 23:05:33 | Modified at 2016-09-03 23:05:33 | [download zip]
Type Description Hash (SHA1)
Topology 57D.itp 00b40f5c35d59fea3e15c75a1cbabf5d0dfc1a34
Structure 57D.pdb bb5983d05daf70ec88c3ed7eaf6f82c28b0ec821

Compound details
Ligand code 57D
Molecule identifier 8F5FA14427F5EEDE
Displayed name 5,7-dihydroxy-2-phenylchromen-4-one
Canonical IUPAC name 5,7-bis(oxidanyl)-2-phenyl-chromen-4-one
Formula C15H10O4
Molecular weight 254.24
Charge 0
Number of atoms 29
SMILES OC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O
PubChem CID 5281607
CAS RN 480-40-0
Other names 5,7-dihydroxy-2-phenylchromen-4-one • 5,7-dihydroxy-2-phenyl-chromen-4-one • 5,7-dihydroxy-2-phenyl-4-chromenone • 5,7-dihydroxy-2-phenyl-chromone • 480-40-0 • SBB012459 • NSC407436 • NCGC00094842-03 • C10028 • Chrysin • Prestwick1_000889 • DivK1c_000614 • Oprea1_045160 • NINDS_000614 • Spectrum4_000780 • MEGxp0_001416 • 5,7-diOH-Flavone • AIDS-001398 • AIDS001398 • 5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one • KBioGR_001200 • CAS-480-40-0 • BSPBio_002514 • 5,7-dihydroxy-2-phenyl-4H-chromen-4-one • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl- (9CI) • 5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one • NCGC00094842-04 • 5-18-04-00076 (Beilstein Handbook Reference) • BRN 0233276 • EINECS 207-549-7 • FLAVONE, 5,7-DIHYDROXY- • NSC 407436 • 5,7-Dihydroxyflavone • NCI60_003886 • NCGC00094842-05 • S00112 • KBioSS_000725 • Prestwick0_000889 • Spectrum5_001503 • BSPBio_000678 • Prestwick3_000889 • Spectrum_000245 • Prestwick2_000889 • C80105_ALDRICH • SMP1_000070 • SPECTRUM1505144 • ZINC00057650 • 27214_FLUKA • Spectrum2_000753 • Chrysine • KBio2_000725 • IDI1_000614 • SPBio_002897 • KBio1_000614 • KBio2_003293 • BPBio1_000746 • NCGC00016456-01 • SPECTRUM1500709 • SDCCGMLS-0066586.P001 • Spectrum3_001399 • KBio3_002238 • NCGC00094842-01 • KBio2_005861 • SPBio_000766 • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl- • BSPBio_003018 • NCGC00094842-02 • ACon1_000087

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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