C26H15FN2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6RPF
FormulaC26H15FN2S3
IUPAC InChI Key
AULKSDINUOBRQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H15FN2S3/c27-23-25(31-19-12-6-2-7-13-19)21(16-28)24(30-18-10-4-1-5-11-18)22(17-29)26(23)32-20-14-8-3-9-15-20/h1-15H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1c(Sc2ccccc2)c(F)c(c(c1Sc1ccccc1)C#N)Sc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022367
ChEMBL ID 2377362
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:00:04 (hh:mm:ss)

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