C17H16FN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1VHW
FormulaC17H16FN3O4S
IUPAC InChI Key
QKEOIWUSXVBAQJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16FN3O4S/c1-10(2)16-20-21-14(22)7-11(19-17(21)26-16)8-25-15(23)9-24-13-6-4-3-5-12(13)18/h3-7,10H,8-9H2,1-2H3
IUPAC Name
(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
Common Name
Canonical SMILES (Daylight)
O=C(OC[C]1=CC(=O)n2c(=[N]=1)sc(n2)C(C)C)COc1ccccc1F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575462
ChEMBL ID 1374768
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 Time3:19:17 (hh:mm:ss)

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