C19H21N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R4AA
FormulaC19H21N2O2
IUPAC InChI Key
LADGHHTXTZVIOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N2O2/c1-13-11-16-18(17(12-13)23-2)19(14-5-7-15(22)8-6-14)21-10-4-3-9-20(16)21/h5-8,11-12,22H,3-4,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(C)cc2c1c(c1ccc(cc1)O)[n+]1n2CCCC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1755208
ChEMBL ID 3359701
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:20:04 (hh:mm:ss)

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