C10H17ClN4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MFMN
FormulaC10H17ClN4S
IUPAC InChI Key
GMJOGQRXFSVXDJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H17ClN4S/c1-4-5-6-13-9-7(16-3)8(11)14-10(12-2)15-9/h12-13H,4-6H2,1-3H3
IUPAC Name
N'-butyl-6-chloro-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
CCCCNC1=[N]=[C](=[N]=[C](=C1SC)Cl)NC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248241
ChEMBL ID 1581343
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 10:54:13 (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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