C21H19FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4O9D
FormulaC21H19FN2O4
IUPAC InChI Key
QENLVZFJTAHMMQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H19FN2O4/c22-16-6-2-3-7-17(16)23-9-11-24(12-10-23)20(25)14-27-19-13-21(26)28-18-8-4-1-5-15(18)19/h1-8,13H,9-12,14H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1cc(OCC(=O)N2CCN(CC2)c2ccccc2F)c2c(o1)cccc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022642
ChEMBL ID 2393499
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:00:02 (hh:mm:ss)

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