C17H13N7OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C59P
FormulaC17H13N7OS
IUPAC InChI Key
DAZZIOGSINHESK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13N7OS/c1-23-10-12(9-19-23)17-21-20-15-5-6-16(22-24(15)17)26-14-7-11(8-18)3-4-13(14)25-2/h3-7,9-10H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1Sc1ccc2n(n1)c(nn2)c1cnn(c1)C)C#N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763329
Tautomer Group IDNone
ChEMBL ID 3326132
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 Time12:28:00 (hh:mm:ss)

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