C12H14F3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UEAF
FormulaC12H14F3N3O2S
IUPAC InChI Key
ZKMXQPVZNRJUGP-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H14F3N3O2S/c13-12(14,15)9-8-10(16-7(19)5-21-9)18(17-11(8)20)6-3-1-2-4-6/h6,9H,1-5H2,(H,16,19)(H,17,20)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CS[C@@H](c2c(N1)n(nc2O)C1CCCC1)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID345896
ChEMBL ID 3439050
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 Time1 day, 18:56:17 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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