Package name: (2,4-DIFLUOROPHENYL)METHANOL

Package ID: 527
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:13
Modified at 2016-09-03 23:05:13

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 23:05:13 | Modified at 2016-09-03 23:05:13 | [download zip]
Type Description Hash (SHA1)
Topology 24B.itp 35d5b9e12ff632721b5121353acc08512d39d50e
Structure 24B.pdb 3c63d54649369182bcba4a479ca4b55a38befed3

Compound details
Ligand code 24B
Molecule identifier BB6748D381539A2E
Displayed name (2,4-DIFLUOROPHENYL)METHANOL
Canonical IUPAC name [2,4-bis(fluoranyl)phenyl]methanol
Formula C7H6F2O
Molecular weight 144.12
Charge 0
Number of atoms 16
SMILES OCC1=C(F)C=C(F)C=C1
PubChem CID 91867
CAS RN 56456-47-4
Other names (2,4-DIFLUOROPHENYL)METHANOL • 56456-47-4 • JRD-0070 • 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE • 24B • EINECS 260-191-3 • 2,4-Difluorobenzyl alcohol • 290270_ALDRICH • ZINC00409278 • Benzenemethanol, 2,4-difluoro-

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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