C21H25NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6M7O
FormulaC21H25NO
IUPAC InChI Key
NOAROCLHEBVYJG-ORYQWCPZSA-N
IUPAC InChI
InChI=1S/C21H25NO/c1-15-7-3-4-8-17(15)20-18-9-5-6-10-19(18)21(23-20)13-11-16(22-2)12-14-21/h3-10,16,20,22H,11-14H2,1-2H3/t16-,20-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@@H]1CC[C@@]2(CC1)O[C@H](c1c2cccc1)c1ccccc1C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048701
ChEMBL ID 160912
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 Time2:44:24 (hh:mm:ss)

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