C14H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)302U
FormulaC14H15N3O
IUPAC InChI Key
GOAZUJDISAEJEI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3O/c1-9-8-10(2)16-14(15-9)17-13-6-4-12(5-7-13)11(3)18/h4-8,17H,1-3H3
IUPAC Name
1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]ethanone
Common Name
Canonical SMILES (Daylight)
CC(=O)c1ccc(cc1)N[C]1=[N]=C(C)C=[C](=[N]=1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248246
ChEMBL ID 1581770
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) >500 500 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 Time2 days, 12:04:35 (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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