Package name: N-(3,4-dimethylphenyl)-6-methylthieno[5,4-b]quinoline-2-carboxamide

Package ID: 2839
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:41
Modified at 2016-09-03 23:10:41

Abstract

The topology was generated using MOL2FF. Parametrization of thiophene using CM5 charges.

Chemical structure
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 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).

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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 23:10:41 | Modified at 2016-09-03 23:10:41 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_024.itp ec416ab2adcd20f640399648ddc529af83893a75
Structure SAMPL5_024.pdb ea5a66128c5d2311e67ecc3249ed7aa8168ecdfb

Compound details
Ligand code UNL
Molecule identifier D581490E80BC3569
Displayed name N-(3,4-dimethylphenyl)-6-methylthieno[5,4-b]quinoline-2-carboxamide
Canonical IUPAC name N-(3,4-dimethylphenyl)-6-methyl-thieno[2,3-b]quinoline-2-carboxamide
Formula C21H18N2OS
Molecular weight 346.45
Charge 0
Number of atoms 43
SMILES N(C(C3=CC2=CC1=CC(=CC=C1N=C2S3)C)=O)C4=CC(=C(C=C4)C)C
PubChem CID 20966463
CAS RN —
Other names N-(3,4-dimethylphenyl)-6-methylthieno[5,4-b]quinoline-2-carboxamide • N-(3,4-dimethylphenyl)-6-methyl-thieno[5,4-b]quinoline-2-carboxamide • N-(3,4-dimethylphenyl)-6-methyl-2-thieno[5,4-b]quinolinecarboxamide

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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