C15H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V4GZ
FormulaC15H15N3OS
IUPAC InChI Key
INTHLJUIRAUBGC-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C15H16N3OS/c1-10-6-7-12(16)11(8-10)9-20(19)15-17-13-4-2-3-5-14(13)18-15/h2,4-8,18H,3,9,16H2,1H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1ccc(cc1C[S@](=O)C1=[N]=C2C(=CCC=C2)N1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304110
ChEMBL ID 20535
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 Time1 day, 16:00:10 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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