C15H13F2N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OHDY
FormulaC15H13F2N3OS
IUPAC InChI Key
JHVPQEONNDVCEV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13F2N3OS/c1-8(2)13-10(6-18)14(21)20-15(19-13)22-7-9-4-3-5-11(16)12(9)17/h3-5,8,21H,7H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=[C](=[N]=[C](=[N]=C1C(C)C)SCc1cccc(c1F)F)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344765
ChEMBL ID 3310780
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 Time18:12:04 (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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