C19H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TJ63
FormulaC19H18N2O
IUPAC InChI Key
PCMMMQDSGFPVMN-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C19H18N2O/c22-19(7-9-21-10-8-20-13-21)15-5-6-18-16(12-15)11-14-3-1-2-4-17(14)18/h1-6,8,10,12-13,19,22H,7,9,11H2/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](c1ccc2c(c1)Cc1c2cccc1)CCN1C=[N]=[CH]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164136
ChEMBL ID 41480
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time4:02:20 (hh:mm:ss)

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