N-[(S)-(8-Hydroxy-7-quinolinyl)(2-thienyl)methyl]acetamide | C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YAZ7
FormulaC16H14N2O2S
IUPAC InChI Key
IHMQFBFTOWOQNP-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H14N2O2S/c1-10(19)18-15(13-5-3-9-21-13)12-7-6-11-4-2-8-17-14(11)16(12)20/h2-9,15,20H,1H3,(H,18,19)/t15-/m0/s1
IUPAC Name
N-[(S)-(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]acetamide
Common NameN-[(S)-(8-Hydroxy-7-quinolinyl)(2-thienyl)methyl]acetamide
Canonical SMILES (Daylight)
CC(=O)N[C@@H](C1=CC=C2[C](=C1O)=[N]=CC=C2)c1cccs1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337937
ChemSpider ID613580
ChEMBL ID 2094521
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:09:57 (hh:mm:ss)

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