C15H19N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1WBN
FormulaC15H19N
IUPAC InChI Key
SYUCGKZXQQTLMH-PMOUVXMZSA-N
IUPAC InChI
InChI=1S/C15H19N/c1-16-9-14-10-5-2-3-6-12(10)15(16)13-8-4-7-11(13)14/h2-3,5-6,11,13-15H,4,7-9H2,1H3/t11-,13+,14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C[C@H]2c3c([C@@H]1[C@H]1[C@@H]2CCC1)cccc3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309353
ChEMBL ID 445377
Visibility Public
Molecule Tags

Force Field Parameters

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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time6 days, 22:32:12 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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