C17H12FN3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F7EQ
FormulaC17H12FN3OS
IUPAC InChI Key
FTJZJSPAXVCBBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12FN3OS/c1-9-6-11(18)3-4-12(9)16-19-15(8-23-16)10-2-5-13-14(7-10)21-17(22)20-13/h2-8H,1H3,(H2,20,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1)C)C1=[N]=[C](=CS1)c1ccc2c(c1)[nH]c(=O)[nH]2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344791
ChEMBL ID 3314472
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 1:42:04 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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