C19H22ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P5UI
FormulaC19H22ClN2O4
IUPAC InChI Key
ZATIJTDUQNGSBH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22ClN2O4/c1-13(23)14-2-4-15(5-3-14)22-8-6-21(7-9-22)12-18-19(25)17(24)10-16(11-20)26-18/h2-5,10,21,25H,6-9,11-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCc1oc(C[NH]2CCN(CC2)c2ccc(cc2)C(=O)C)c(c(=O)c1)O
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2022625
ChEMBL ID 2392532
Visibility Public
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NMR Parameters

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 Time1:45:48 (hh:mm:ss)

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