C20H15FN2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O7PS
FormulaC20H15FN2OS
IUPAC InChI Key
UOZIVBYJBWTNDT-RUZDIDTESA-N
IUPAC InChI
InChI=1S/C20H15FN2OS/c1-25(24)15-10-11-18-19(12-15)23-20(22-18)14-8-6-13(7-9-14)16-4-2-3-5-17(16)21/h2-12,23H,1H3/t25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=[S@@+](C1=CC=[C]2=[N]=C(NC2=C1)c1ccc(cc1)c1ccccc1F)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182163
ChEMBL ID 1272256
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:

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Data

Current Processing StateCompleted
Total Processing Time2:38:11 (hh:mm:ss)

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