C26H27N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A8IT
FormulaC26H27N3O2
IUPAC InChI Key
VEDBLKDFKWTFAL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H27N3O2/c1-28-13-15-29(16-14-28)26(31)21-7-5-18(6-8-21)17-27-25(30)23-12-11-20-10-9-19-3-2-4-22(23)24(19)20/h2-8,11-12H,9-10,13-17H2,1H3,(H,27,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)C(=O)c1ccc(cc1)CNC(=O)c1ccc2c3c1cccc3CC2
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID701755
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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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 Time0:03:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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