Package name: 4-Methyl-2-nitrophenol

Package ID: 1999
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:33
Modified at 2016-09-03 23:08:33

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 23:08:33 | Modified at 2016-09-03 23:08:33 | [download zip]
Type Description Hash (SHA1)
Topology NCR-neutral.itp 717d658e48d735fd49fff49a5e523e470dc1f40b
Structure NCR-neutral.pdb 941ebd247ecc167b53c9227819ac7b18a52cd0b7

Compound details
Ligand code NCR
Molecule identifier 12A66EB9B9013306
Displayed name 4-Methyl-2-nitrophenol
Canonical IUPAC name 4-methyl-2-nitro-phenol
Formula C7H7NO3
Molecular weight 153.14
Charge 0
Number of atoms 18
SMILES C1(=CC=C(C)C=C1[N](=O)=O)O
PubChem CID 8391
CAS RN 119-33-5
Other names 4-Methyl-2-nitrophenol • 4-methyl-2-nitro-phenol • 68137-08-6 • 12167-20-3 • 119-33-5 • InChI=1/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H • BRN 1868022 • 2-Nitro-4-cresol • 4-06-00-02149 (Beilstein Handbook Reference) • AI3-15389 • M62808_ALDRICH • EINECS 204-315-6 • NSC 5387 • T5357006 • 2-Nitro-4-methylphenol • 2-Nitro-p-cresol • 4-Hydroxy-3-nitrotoluene • NSC5387 • Phenol, 4-methyl-2-nitro- • WLN: WNR BQ E1 • o-Nitro-p-cresol • p-Cresol, 2-nitro- • NSC66511 • 3(OR 4)-METHYL-2-NITROPHENOL • Methylnitrophenol • NITROCRESOL • Phenol, methylnitro- • NCR

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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