Package name: (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone

Package ID: 576
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:19
Modified at 2016-09-03 23:05:19

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 23:05:20 | Modified at 2016-09-03 23:05:20 | [download zip]
Type Description Hash (SHA1)
Topology 3M1-neutral.itp 5f77cae47521eb973396e031efafe80a7005988d
Structure 3M1-neutral.pdb 65d2c5a3fb6715ab9592b268cf4bef6024aeebc7

Compound details
Ligand code 3M1
Molecule identifier 0FB1EA947D63518D
Displayed name (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone
Canonical IUPAC name (2-fluorophenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Formula C13H8FNO5
Molecular weight 277.21
Charge 0
Number of atoms 28
SMILES OC1=C(O)C(=CC(=C1)C(=O)C2=C(F)C=CC=C2)[N](=O)=O
PubChem CID 3495594
CAS RN 125628-97-9
Other names (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone • (3,4-dihydroxy-5-nitro-phenyl)-(2-fluorophenyl)methanone • 125628-97-9 • Lopac-R-108 • NCGC00015881-01 • 2′-Fluoro-3,4-dihydroxy-5-nitrobenzophenone • R108_SIGMA • OR 1139 • Ro 41-0960 • (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone • Lopac0_001044 • Methanone, (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)- • EU-0101044

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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