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

Package ID: 2457
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:39
Modified at 2016-09-03 23:09:39

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 23:09:39 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TCW-neutral.itp 84c52ede23ce3c5e6735add36553a0de667585a1
Structure TCW-neutral.pdb d4ff2fc3f5e4621fa390734cfb7ca72c4e61ddb7

Compound details
Ligand code TCW
Molecule identifier CB728666206C342D
Displayed name (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
Canonical IUPAC name (4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Formula C14H11NO5
Molecular weight 273.24
Charge 0
Number of atoms 31
SMILES C1(=C(O)C(=CC(=C1)C(C2=CC=C(C)C=C2)=O)[N](=O)=O)O
PubChem CID 4659569
CAS RN 134308-13-7
Other names (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone • (3,4-dihydroxy-5-nitro-phenyl)-(4-methylphenyl)methanone • 134308-13-7 • Tasmar (TN) • InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H • C07949 • Tolcapone • D00786 • Ro-40-7592 • (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone • 3,4-Dihydroxy-4prime-methyl-5-nitrobenzophenone • CCRIS 7904 • Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)- • Ro 40-7592 • Tasmar • Tolcapone [USAN:INN] • Tolcapone (JAN/USAN/INN) • LS-91226

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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