Package name: 4-Bromophenol

Package ID: 921
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:06
Modified at 2016-09-03 23:06:06

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 23:06:06 | Modified at 2016-09-03 23:06:06 | [download zip]
Type Description Hash (SHA1)
Topology BML.itp 28924e52d49323264e96c512418f07dbe0ec1b6d
Structure BML.pdb 22107e1534a4912ffa41e6e73d634eb2cc68f661

Compound details
Ligand code BML
Molecule identifier E5CCB48557D32038
Displayed name 4-Bromophenol
Canonical IUPAC name 4-bromanylphenol
Formula C6H5BrO
Molecular weight 173.01
Charge 0
Number of atoms 13
SMILES OC1=CC=C(C=C1)Br
PubChem CID 7808
CAS RN 106-41-2
Other names 4-Bromophenol • 106-41-2 • B75808_ALDRICH • ZINC00404316 • AIDS-017751 • C14453 • 442405_SUPELCO • ST5214520 • NSC4970 • Phenol, 4-bromo- • Phenol, p-bromo- • p-Bromophenol • EINECS 203-394-4 • NSC 4970 • p-Bromohydroxybenzene • p-Bromophenic acid • AI3-14903 • InChI=1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8 • CCRIS 632 • BML • AIDS017751

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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