C16H18N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CEUM
FormulaC16H18N
IUPAC InChI Key
HEFZQALGOYZHFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N/c1-3-7-15(8-4-1)13-17(11-12-17)14-16-9-5-2-6-10-16/h1-10H,11-14H2
IUPAC Name
1,1-bis(phenylmethyl)aziridin-1-ium
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C[N+]1(CC1)Cc1ccccc1
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID344705
ChEMBL ID 3307114
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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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time7:10:20 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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