Package name: 2,3,5-Triiodobenzoic acid

Package ID: 857
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:58
Modified at 2016-09-03 23:05:58

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 23:05:58 | Modified at 2016-09-03 23:05:58 | [download zip]
Type Description Hash (SHA1)
Topology B3I-neutral.itp c3f973b04beec3dd86e4f16cd014fe04acf6a8cf
Structure B3I-neutral.pdb 2aba5fac3c333c4600779b67625686ce911cec44

Compound details
Ligand code B3I
Molecule identifier CD5549F5447A36C7
Displayed name 2,3,5-Triiodobenzoic acid
Canonical IUPAC name 2,3,5-tris(iodanyl)benzoic acid
Formula C7H3I3O2
Molecular weight 499.81
Charge 0
Number of atoms 15
SMILES OC(=O)C1=CC(=CC(=C1I)I)I
PubChem CID 6948
CAS RN 88-82-4
Other names 2,3,5-Triiodobenzoic acid • 88-82-4 • AIDS-018028 • AIDS018028 • T5895528 • T5910_SIGMA • B3I • 120979_ALDRICH • InChI=1/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12 • 4-09-00-01044 (Beilstein Handbook Reference) • A 20812 • AI3-27442 • BRN 1955088 • Caswell No. 890A • EINECS 201-859-6 • EPA Pesticide Chemical Code 009104 • Kyselina 2,3,5-trijodbenzoova [Czech] • NSC 2582 • Triiodobenzoic acid (VAN) • 2,3,5-TIBA • Benzoic acid, 2,3,5-triiodo- • Floraltone • Johnkolor • NSC2582 • Regim 8 • Regin 8 • TIB • TIBA • Triiodobenzoic acid • WLN: QVR BI CI EI

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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