C17H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K2Q3
FormulaC17H22N2O3
IUPAC InChI Key
YAPLJVZRQGASNZ-BZEPBZKLSA-N
IUPAC InChI
InChI=1S/C17H22N2O3/c1-21-14-8-7-11(9-15(14)22-2)10-18-19-17(20)16-12-5-3-4-6-13(12)16/h7-10,12-13,16H,3-6H2,1-2H3,(H,19,20)/b18-10+/t12-,13+,16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=N/NC(=O)[C@@H]2[C@@H]3[C@H]2CCCC3)ccc1OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824571
ChEMBL ID 3212546
Visibility Public
Molecule Tags

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:58:25 (hh:mm:ss)

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