C15H12N6O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NUB0
FormulaC15H12N6O2S
IUPAC InChI Key
MUUCEVZGNBHCAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N6O2S/c1-7-10(9-11(17-7)18-14(16)19-12(9)22)24-15-21-20-13(23-15)8-5-3-2-4-6-8/h2-6,9,17H,16H2,1H3,(H,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)c1oc(nn1)SC1=C(C)NC2=[N]=C(N)NC(=O)[C@H]12
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371190
ChEMBL ID 1096260
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) 1000 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 Time2 days, 8:56:05 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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