C22H24N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DRD2
FormulaC22H24N2O2
IUPAC InChI Key
AXDHNOZWJPZKTF-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C22H27N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h2-5,7-10,20H,6,11-16H2,1H3,(H,25,26)/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCC1=[N]=C(CC=C1)[C@@H](c1ccc(cc1)C)CCN1CC=CC1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID694046
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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Topology History

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 Time4:48:31 (hh:mm:ss)

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