C19H19N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)25KA
FormulaC19H19N2O5
IUPAC InChI Key
ZRPDOAGESUBKKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N2O5/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/h1-4,9-11,20,22H,5-8,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc2c(c1)oc(=O)cc2C[NH]1CCN(CC1)C(=O)c1ccco1
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1805148
ChEMBL ID 1593882
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 Time2:51:54 (hh:mm:ss)

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