C20H14F2N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0LP0
FormulaC20H14F2N4O3S
IUPAC InChI Key
IUZWOJVPAOEAHO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15F2N4O3S/c21-15-6-16(22)8-18(7-15)30(28,29)17-3-1-12(2-4-17)9-24-20(27)14-5-13-11-25-26-19(13)23-10-14/h1-8,10-11,14,26H,9H2,(H,24,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[nH]1c2=[N]=C[C@@H](C=c2cn1)C(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(F)cc(F)c1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825370
ChEMBL ID 3260357
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time4:28:04 (hh:mm:ss)

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