C20H17ClFNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E042
FormulaC20H17ClFNO4
IUPAC InChI Key
DPVMGIUCLFJUSR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClFNO4/c1-11-13-8-15(21)17(24)10-18(13)27-20(26)14(11)9-19(25)23-7-6-12-4-2-3-5-16(12)22/h2-5,8,10,24H,6-7,9H2,1H3,(H,23,25)
IUPAC Name
2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCc1ccccc1F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805218
ChEMBL ID 1595209
Visibility Public
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1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time4:38:24 (hh:mm:ss)

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