C19H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R08D
FormulaC19H18N2O4
IUPAC InChI Key
MNPGILARYZHJMK-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C19H18N2O4/c1-25-19(24)15-9-5-6-10-16(15)20-18(23)13-11-17(22)21(12-13)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,23)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccccc1NC(=O)[C@H]1CN(C(=O)C1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719488
ChEMBL ID 1331378
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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Data

Current Processing StateCompleted
Total Processing Time2:39:25 (hh:mm:ss)

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