(+)-nicotine | C10H14N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FTZT
FormulaC10H14N2
IUPAC InChI Key
LZXPEDDNQACBPS-QVDQXJPCSA-N
IUPAC InChI
InChI=1S/C10H15N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8-10H,3,5,7H2,1H3/t9?,10-/m1/s1
IUPAC Name
Common Name(+)-nicotine
Canonical SMILES (Daylight)
CN1CCC[C@@H]1[C@@H]1C=CC=[N]=C1
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID371236
ChemSpider ID138742
ChEMBL ID 9732
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) 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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time7:50:02 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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