C11H13Cl2N5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GGU1
FormulaC11H13Cl2N5
IUPAC InChI Key
CCBFNKJHXRYOPN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13Cl2N5/c1-11(2)17-9(14)16-10(15)18(11)7-5-3-4-6(12)8(7)13/h3-5H,15H2,1-2H3,(H2,14,17)
IUPAC Name
1-(2,3-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
NC1=[N]=[C](=NC(N1c1cccc(c1Cl)Cl)(C)C)N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID177874
ChEMBL ID 323333
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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Fragment-Based Charges

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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) 2000 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:

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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 Time10 days, 1:00:45 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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