C19H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FMQZ
FormulaC19H22N2O4
IUPAC InChI Key
BDISELOZERYPQP-PXAZEXFGSA-N
IUPAC InChI
InChI=1S/C19H22N2O4/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(23)20-17(12(2)22)19(24)21-25/h4-12,17,22,25H,3H2,1-2H3,(H,20,23)(H,21,24)/t12-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)c1ccc(cc1)CC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016815
ChEMBL ID 2012182
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:02:17 (hh:mm:ss)

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