C19H16FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6KQN
FormulaC19H16FN3O3S
IUPAC InChI Key
NMGDRYAVBAHIJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16FN3O3S/c1-22(13-7-3-2-4-8-13)18(26)12-27-19-21-16(24)11-17(25)23(19)15-10-6-5-9-14(15)20/h2-11,24H,12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C]1=CC(=O)N(C(=[N]=1)SCC(=O)N(c1ccccc1)C)c1ccccc1F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734357
ChEMBL ID 1703729
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:02 (hh:mm:ss)

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