C19H20N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D94N
FormulaC19H20N2OS
IUPAC InChI Key
ULNANQWGAWCASW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N2OS/c1-3-4-11-20-19(22)15-12-17(18-10-9-13(2)23-18)21-16-8-6-5-7-14(15)16/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCNC(=O)C1=CC(=[N]=C2C1=CC=CC2)c1ccc(s1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID366308
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 2000 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 Time2 days, 8:59:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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