C19H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RM37
FormulaC19H18N2O5
IUPAC InChI Key
QZVFFWRQVYXHHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O5/c22-14-3-4-15-13(10-18(23)26-17(15)11-14)12-20-5-7-21(8-6-20)19(24)16-2-1-9-25-16/h1-4,9-11,22H,5-8,12H2
IUPAC Name
4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-hydroxychromen-2-one
Common Name
Canonical SMILES (Daylight)
Oc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)C(=O)c1ccco1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805147
ChEMBL ID 1593882
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:03:43 (hh:mm:ss)

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