C17H18N6OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8ZCQ
FormulaC17H18N6OS
IUPAC InChI Key
RDDHQIXOSCCFSR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N6OS/c24-16(14-12-25-17(21-14)23-9-3-6-19-23)20-13-4-1-2-5-15(13)22-10-7-18-8-11-22/h1-6,9,12,18H,7-8,10-11H2,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C]1=CSC(=[N]=1)n1cccn1)Nc1ccccc1N1CCNCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748931
ChEMBL ID 2381245
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:

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Data

Current Processing StateCompleted
Total Processing Time2:50:51 (hh:mm:ss)

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