C16H12N5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O0J9
FormulaC16H12N5S
IUPAC InChI Key
BVQICEBEQZIYGR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N5S/c1-2-6-14-13(5-1)15(18-10-12-4-3-9-22-12)20-16(19-14)21-8-7-17-11-21/h1-9,11,13,18H,10H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=C[C@@H]2C(=[N]=[C](=[N]=C2NCc2cccs2)n2cncc2)C=C1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID309182
ChEMBL ID 117583
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 Time7 days, 4:36:40 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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