Package name: 2prime,4prime-DIFLUORO-4-HYDROXY-5-IODO-1,1prime-BIPHENYL-3-CARBOXYLIC ACID

Package ID: 1395
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:10
Modified at 2016-09-03 23:07:10

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 23:07:10 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FHI-neutral.itp 295ad6be4e8ac7a57ea7603124d31f62f6a1ef9c
Structure FHI-neutral.pdb c43ba2439af0f5ecef1b724bec351549b8b7756a

Compound details

Ligand code FHI
Molecule identifier 056F9224872DF34B
Displayed name 2prime,4prime-DIFLUORO-4-HYDROXY-5-IODO-1,1prime-BIPHENYL-3-CARBOXYLIC ACID
Canonical IUPAC name 5-[2,4-bis(fluoranyl)phenyl]-3-iodanyl-2-oxidanyl-benzoic acid
Formula C13H7F2IO3
Molecular weight 376.10
Charge 0
Number of atoms 26
SMILES OC(=O)C1=C(O)C(=CC(=C1)C2=CC=C(F)C=C2F)I
PubChem CID 4369563
CAS RN
Other names 2prime,4prime-DIFLUORO-4-HYDROXY-5-IODO-1,1prime-BIPHENYL-3-CARBOXYLIC ACID • IODODIFLUNISAL • FHI

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)