Package name: 1-Bromo-4-methoxybenzene

Package ID: 932
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:07
Modified at 2016-09-03 23:06:07

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 23:06:07 | Modified at 2016-09-03 23:06:07 | [download zip]
Type Description Hash (SHA1)
Topology BOP.itp 72293b42bec3135fd1f4c5d73ef5c2f972b6e42f
Structure BOP.pdb 359af9099d570f31bdfae30f203216be01656582

Compound details
Ligand code BOP
Molecule identifier 923F52E78E9CC9CD
Displayed name 1-Bromo-4-methoxybenzene
Canonical IUPAC name 1-bromanyl-4-methoxy-benzene
Formula C7H7BrO
Molecular weight 187.04
Charge 0
Number of atoms 16
SMILES COC1=CC=C(C=C1)Br
PubChem CID 7730
CAS RN 104-92-7
Other names 1-Bromo-4-methoxybenzene • 1-bromo-4-methoxy-benzene • 104-92-7 • 4-Methoxy-1-bromobenzene • 4-Methoxybromobenzene • 4-Methoxyphenyl bromide • Anisole, p-bromo- • Anisyl bromide • Benzene, 1-bromo-4-methoxy- • NSC8042 • p-Anisyl bromide • p-Bromanisole • p-Bromoanisole • p-Bromophenyl methyl ether • p-Methoxybromobenzene • p-Methoxyphenyl bromide • 4-bromomethoxybenzene • InChI=1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H • AI3-01295 • EINECS 203-252-1 • NSC 8042 • ZINC00404306 • B56501_ALDRICH • ST5406339 • 4-Bromoanisole

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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