C19H18N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IHP3
FormulaC19H18N2
IUPAC InChI Key
WXJVSDNWZOTTOK-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C19H18N2/c1-21-12-16-5-2-3-7-17(16)18(13-21)14-8-9-19-15(11-14)6-4-10-20-19/h2-11,18H,12-13H2,1H3/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1Cc2ccccc2[C@@H](C1)C1=CC=[C]2=[N]=CC=CC2=C1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763294
Tautomer Group IDNone
ChEMBL ID 3323109
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 Time10:29:00 (hh:mm:ss)

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