C15H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y5FK
FormulaC15H20N4O2S
IUPAC InChI Key
MFJVZTBHBKSOQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H20N4O2S/c1-12-9-14(3-6-16-12)13-4-7-19(8-5-13)22(20,21)15-10-18(2)11-17-15/h3,6,9-11,13H,4-5,7-8H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=[N]=[C](=C1)S(=O)(=O)N1CC[C@H](CC1)C1=CC=[N]=[C](=C1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633490
ChEMBL ID 3448981
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 Time1:06:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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