C16H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G04N
FormulaC16H22N2O3
IUPAC InChI Key
WAEWJDZLUOKEQZ-CABCVRRESA-N
IUPAC InChI
InChI=1S/C16H22N2O3/c1-2-6-16(5-1)20-12-14(21-16)11-18-9-10-19-15(18)13-3-7-17-8-4-13/h3-4,7-8,14-15H,1-2,5-6,9-12H2/t14-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CN([C@@H](O1)C1=CC=[N]=[CH]=C1)C[C@@H]1COC2(O1)CCCC2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727299
ChEMBL ID 1495671
Visibility Public
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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 Time1 day, 2:52:01 (hh:mm:ss)

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