Package name: 6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol

Package ID: 2455
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:39
Modified at 2016-09-03 23:09:39

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 23:09:39 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TCT.itp 762537c3e171a028fcf28b5107e86ad855a4bcbd
Structure TCT.pdb 440378d2a8a21f0a69de25b7ebc72635a2729094

Compound details
Ligand code TCT
Molecule identifier E1112A90ADBC98AC
Displayed name 6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
Canonical IUPAC name 6-(4-chloranyl-2-oxidanyl-phenoxy)naphthalen-2-ol
Formula C16H11ClO3
Molecular weight 286.71
Charge 0
Number of atoms 31
SMILES OC3=CC=C2C=C(OC1=C(O)C=C(C=C1)Cl)C=CC2=C3
PubChem CID 447409
CAS RN —
Other names 6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol • 6-(4-chloro-2-hydroxy-phenoxy)naphthalen-2-ol • 6-(4-chloro-2-hydroxyphenoxy)-2-naphthalenol • 6-(4-chloro-2-hydroxy-phenoxy)-2-naphthol • TCT • 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL

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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