Package name: 2-Amino-4-methylphenol

Package ID: 475
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:07
Modified at 2016-09-03 23:05:07

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 23:05:07 | Modified at 2016-09-03 23:05:07 | [download zip]
Type Description Hash (SHA1)
Topology 2AC.itp 8cadcf0cb39691793bbdb3ebafbf94895077c0b3
Structure 2AC.pdb ca320c5e6cfe5e7ccdad1c376e96991ec94841ed

Compound details
Ligand code 2AC
Molecule identifier 01A04041449CB875
Displayed name 2-Amino-4-methylphenol
Canonical IUPAC name 2-azanyl-4-methyl-phenol
Formula C7H9NO
Molecular weight 123.15
Charge 0
Number of atoms 18
SMILES C1(=C(O)C=CC(=C1)C)N
PubChem CID 7264
CAS RN 95-84-1
Other names 2-Amino-4-methylphenol • 2-amino-4-methyl-phenol • 95-84-1 • 144908_ALDRICH • 4-13-00-01712 (Beilstein Handbook Reference) • BRN 0606494 • CCRIS 4581 • EINECS 202-457-3 • NSC 60737 • O-AMINO-P-CRESOL • p-Cresol, 2-amino- (8CI) • AIDS019904 • 2-Amino-p-cresol • 2-Hydroxy-5-methylaniline • 3-Amino-4-hydroxytoluene • 4-Methyl-2-aminophenol • 5-Methyl-2-hydroxyaniline • 6-Hydroxy-m-toluidine • NSC7630 • Phenol, 2-amino-4-methyl- • p-Cresol, 2-amino- • NCGC00091594-01 • InChI=1/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H • AIDS-019904 • NSC60737 • ZINC00388269 • 2AC

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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