C14H18N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2862
FormulaC14H18N2O
IUPAC InChI Key
OTXMFMMMNBKXQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N2O/c1-2-4-13(12(3-1)9-11-5-6-11)17-10-14-15-7-8-16-14/h1-4,11H,5-10H2,(H,15,16)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CN=C(N1)COc1ccccc1CC1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341290
ChEMBL ID 2431281
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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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 Time21:26:03 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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