C20H15FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z9K0
FormulaC20H15FN3O2S
IUPAC InChI Key
KXOMGKFBRBVTTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17FN3O2S/c1-24(12-19-22-8-9-27-19)20(25)14-6-7-16-17(10-14)26-18(23-16)11-13-4-2-3-5-15(13)21/h2-10,14H,11-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N(Cc1nccs1)C)[C@H]1C=CC2=[N]=C(OC2=C1)Cc1ccccc1F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734330
ChEMBL ID 1703101
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:44:05 (hh:mm:ss)

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