C26H33N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YSQF
FormulaC26H33N3
IUPAC InChI Key
JRLDRYDDCWHIQQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H34N3/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7/h8-19,26H,1-7H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(c1ccc(cc1)C(c1ccc(cc1)[N](C)(C)C)c1ccc(cc1)N(C)C)C
Number of atoms62
Net Charge2
Forcefieldmultiple
Molecule ID613241
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 Time0:03:04 (hh:mm:ss)

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