C15H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K177
FormulaC15H16N4O3S
IUPAC InChI Key
HLZDBTPFJHZFBH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N4O3S/c1-15(2,3)12-13(21)19-14(17-16-12)23-11(18-19)8-22-10-6-4-9(20)5-7-10/h4-7,20H,8H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1nnc2n(c1=O)nc(s2)COc1ccc(cc1)O)(C)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763292
Tautomer Group IDNone
ChEMBL ID 3322431
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 Time11:28:05 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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