C16H12FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FGQM
FormulaC16H12FN3O2S
IUPAC InChI Key
QGBARDXLJAQSPO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12FN3O2S/c17-11-3-1-2-10(6-11)8-22-12-4-5-13-14(7-12)23-9-15-18-19-16(21)20(13)15/h1-7H,8-9H2,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)COc1ccc2c(c1)SCc1n2c(=O)[nH]n1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341271
ChEMBL ID 2430599
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, 12:56:17 (hh:mm:ss)

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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