C19H11F2N5O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0VU8
FormulaC19H11F2N5O2S
IUPAC InChI Key
CBGJZIAUYLUGFE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H11F2N5O2S/c20-16-5-6-17(25-29(27,28)14-2-1-8-22-11-14)19(21)15(16)4-3-13-10-23-18-7-9-24-26(18)12-13/h1-2,5-12,25H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1C#CC1=CN2[C](=[N]=C1)=CC=N2)F)NS(=O)(=O)C1=CC=[CH]=[N]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220160
ChEMBL ID 3582390
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:

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Data

Current Processing StateCompleted
Total Processing Time4:30:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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