C19H21NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6BAJ
FormulaC19H21NO2
IUPAC InChI Key
NGOBTDXPKBPUBB-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C19H21NO2/c1-12-9-13(2)19-16(21)11-17(22-18(19)10-12)14-5-7-15(8-6-14)20(3)4/h5-10,17H,11H2,1-4H3/t17-/m1/s1
IUPAC Name
(2R)-2-(4-dimethylaminophenyl)-5,7-dimethylchroman-4-one
Common Name
Canonical SMILES (Daylight)
Cc1cc2O[C@H](CC(=O)c2c(c1)C)c1ccc(cc1)N(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754997
ChEMBL ID 3352909
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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Current Processing StateCompleted
Total Processing Time1:44:41 (hh:mm:ss)

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