C13H15N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4YZQ
FormulaC13H15N3O3S
IUPAC InChI Key
RWYFBWSJPRTGIN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N3O3S/c1-17-9-6-8(7-10(18-2)12(9)19-3)4-5-11-14-13(20)16-15-11/h6-7H,4-5H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(CC[C]2=[N]=[N]=[C](=[N]=2)=S)cc(c1OC)OC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID339019
ChEMBL ID 2237098
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 8:52:22 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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