C11H11F3N5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RKUT
FormulaC11H11F3N5S
IUPAC InChI Key
NDQDFSMLYDFPPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13F3N5S/c12-11(13,14)3-1-7-2-4-16-10(19-7)17-5-8-6-20-9(15)18-8/h2,4H,1,3,5-6,15H2,(H,16,17)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(CCC1=[N]=[C](=NC=C1)NCC1=[N]=C(SC1)N)(F)F
Number of atoms31
Net Charge-1
Forcefieldmultiple
Molecule ID227136
ChEMBL ID 3475061
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 Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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