C16H13BrClN5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SMVI
FormulaC16H13BrClN5
IUPAC InChI Key
PZXAIDPZJCMYSI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13BrClN5/c1-9-2-5-11(18)8-13(9)14-21-15(19)23-16(22-14)20-12-6-3-10(17)4-7-12/h2-8,20H,19H2,1H3
IUPAC Name
N-(4-bromophenyl)-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
Brc1ccc(cc1)N[C]1=[N]=[C](=[N]=[C](=[N]=1)c1cc(Cl)ccc1C)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350875
ChEMBL ID 36501
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 15:56:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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