C16H24N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KALZ
FormulaC16H24N2O2
IUPAC InChI Key
FTEVQEDNQWHMKG-VYBPFTPOSA-N
IUPAC InChI
InChI=1S/C16H24N2O2/c1-4-20-15-10-6-9-14(16(15)19)11-17-18-12(2)7-5-8-13(18)3/h6,9-13,19H,4-5,7-8H2,1-3H3/b17-11+/t12-,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1cccc(c1O)/C=N/N1[C@@H](C)CCC[C@@H]1C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823608
ChEMBL ID 3189859
Visibility Public
Molecule Tags

Format

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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 Time2:50:42 (hh:mm:ss)

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