C19H11F2N5O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SOG7
FormulaC19H11F2N5O2S
IUPAC InChI Key
OMKBHRHRTPSLKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13F2N5O2S/c20-16-5-6-17(26-29(27,28)14-2-1-7-22-11-14)18(21)15(16)4-3-12-8-13-10-24-25-19(13)23-9-12/h1-2,5-12,14,25-26H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[nH]1c2=[N]=C[C@H](C=c2cn1)C#Cc1c(F)ccc(c1F)NS(=O)(=O)[C@@H]1C=CC=[N]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220158
ChEMBL ID 3582387
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 Time3:57:56 (hh:mm:ss)

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Calculated Solvation Free Energy

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