Package name: (3-iodophenyl)methanol

Package ID: 1640
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:43
Modified at 2016-09-03 23:07:43

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 23:07:43 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IOB.itp 092449106813599d6a06a8d4cad772bef0e3af73
Structure IOB.pdb 207c6a90fa0a55e1dbe1b21e8d531696e8853a28

Compound details
Ligand code IOB
Molecule identifier 8E38CD1C226D842D
Displayed name (3-iodophenyl)methanol
Canonical IUPAC name (3-iodanylphenyl)methanol
Formula C7H7IO
Molecular weight 234.04
Charge 0
Number of atoms 16
SMILES OCC1=CC=CC(=C1)I
PubChem CID 42300
CAS RN 57455-06-8
Other names (3-iodophenyl)methanol • 57455-06-8 • 3-IODO-BENZYL ALCOHOL • FS000603 • 3-IODOBENZYL ALCOHOL • BRN 3234821 • Benzenemethanol, 3-iodo- • Benzyl alcohol, m-iodo- • EINECS 260-744-9 • m-Iodobenzyl alcohol • IOB • InChI=1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H • 187887_ALDRICH • ZINC00406922

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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