C8H14ClN5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SGBR
FormulaC8H14ClN5
IUPAC InChI Key
HWRRQMQLXUWUDK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5,10-11H,4H2,1-3H3
IUPAC Name
6-chloro-N'-ethyl-N-propan-2-yl-1,3,5-triazine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
CCN[C]1=[N]=[C](=[N]=[C](=[N]=1)Cl)NC(C)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID2051569
ChEMBL ID 15063
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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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 (ωB97X/6-31G*) DFT (ωB97X/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:

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Data

Current Processing StateCompleted
Total Processing Time2:49:51 (hh:mm:ss)

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