C19H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SGB9
FormulaC19H22N2O4
IUPAC InChI Key
FODYPBVLNPDIPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22N2O4/c1-13-17(7-9-24-13)19(23)21-12-18(22)20-8-10-25-16-6-5-14-3-2-4-15(14)11-16/h5-7,9,11H,2-4,8,10,12H2,1H3,(H,20,22)(H,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CNC(=O)c1ccoc1C)NCCOc1ccc2c(c1)CCC2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031171
ChEMBL ID 3458186
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:39:43 (hh:mm:ss)

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