C18H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DHQP
FormulaC18H21NO4
IUPAC InChI Key
YSTYEXYMEUJSIO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21NO4/c1-5-8-19-17(21)16-10(2)14-12(22-16)6-7-13-15(14)11(20)9-18(3,4)23-13/h6-7H,5,8-9H2,1-4H3,(H,19,21)
IUPAC Name
1,7,7-trimethyl-9-oxo-N-propyl-8H-pyrano[5,6-e][1]benzoxole-2-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCNC(=O)c1oc2c(c1C)c1C(=O)CC(Oc1cc2)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801129
ChEMBL ID 1510669
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:22:02 (hh:mm:ss)

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