C21H23N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N1IS
FormulaC21H23N2O2
IUPAC InChI Key
RQCXMNAFKMTDJM-OWXKUQRTSA-N
IUPAC InChI
InChI=1S/C21H33N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h12-20,22,24H,1-11H2/t12-,13-,14+,15-,16-,17-,18+,19-,20-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1C[C@@H]2OCC[C@@H]3[C@H]4[C@@H]2[C@@H]2N1[C@H]1CCCC[C@H]1[C@]12CC[N@H]([C@H]1C4)C3
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2052094
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:20:03 (hh:mm:ss)

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