C26H32N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NFNX
FormulaC26H32N2O2
IUPAC InChI Key
ITKVREINUOFFCA-WSNOQYBDSA-N
IUPAC InChI
InChI=1S/C26H32N2O2/c1-19(24-11-5-8-21-7-3-4-10-25(21)24)28-16-6-9-22(18-28)26(29)27-17-20-12-14-23(30-2)15-13-20/h3-5,7-8,10-15,19,22,26-27,29H,6,9,16-18H2,1-2H3/t19-,22+,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)CN[C@H]([C@@H]1CCCN(C1)[C@H](c1cccc2c1cccc2)C)O
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID610383
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 (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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