C18H21N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QXJ3
FormulaC18H21N2
IUPAC InChI Key
NGBXDCNTIZSENM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N2/c1-13-7-8-17-16(9-13)10-19-12-20(17,3)11-15-6-4-5-14(2)18(15)19/h4-9H,10-12H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)CN1C[N]2(C)Cc2c1c(C)ccc2
Number of atoms41
Net Charge1
Forcefieldmultiple
Molecule ID2051469
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:10:03 (hh:mm:ss)

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