C9H8ClN5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GTFP
FormulaC9H8ClN5
IUPAC InChI Key
HLJNMINOPLUHEO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8ClN5/c10-6-2-1-3-7(4-6)14-9-13-5-12-8(11)15-9/h1-5,14H,11H2
IUPAC Name
N-(3-chlorophenyl)-1,3,5-triazine-2,4-diamine
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)N[C]1=[N]=[CH]=[N]=[C](=[N]=1)N
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID59073
ChEMBL ID 14243
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:

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 Time4 days, 8:51:00 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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