C13H16N5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ETBG
FormulaC13H16N5
IUPAC InChI Key
HQGFKPNTEXIPLQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N5/c1-7-3-9(4-8(2)11(7)14)5-10-6-17-13(16)18-12(10)15/h3-4,6H,5,14-15H2,1-2H3,(H2,16,17)
IUPAC Name
5-[(4-amino-3,5-dimethylphenyl)methyl]pyrimidine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
Nc1c(C)cc(cc1C)CC1=CN=[C](=[N]=C1N)N
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309189
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
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Data

Current Processing StateCompleted
Total Processing Time7 days, 5:52:30 (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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