diphenylmethylamine | C13H13N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZI6H
FormulaC13H13N
IUPAC InChI Key
MGHPNCMVUAKAIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,14H2
IUPAC Name
di(phenyl)methanamine
Common Namediphenylmethylamine
Canonical SMILES (Daylight)
NC(c1ccccc1)c1ccccc1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID1640282
ChemSpider ID6769
ChEMBL ID 467503
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:

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 Time2:18:03 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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