C26H26ClN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OR47
FormulaC26H26ClN2O
IUPAC InChI Key
JNADYVKAFLKWQI-OKRZLJQQSA-N
IUPAC InChI
InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-10,13-16,18,26,30H,11-12,17,19H2,1H3/b18-6+/t26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C[C@@H](c1ccc(cc1)Cl)O)C/C=C/N1c2ccccc2CCc2c1cccc2
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID603948
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 (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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:18:11 (hh:mm:ss)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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