C18H21N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3D5Q
FormulaC18H21N2
IUPAC InChI Key
IQCRIMATXGRIDO-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H21N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16H,9-12,19H2,1H3/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2][C@H]1CCN2c3c1cccc3CCc1c2cccc1
Number of atoms41
Net Charge1
Forcefieldmultiple
Molecule ID572589
ChEMBL ID 2105933
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 Time28 days, 0:22:48 (hh:mm:ss)

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