C25H24N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8AW7
FormulaC25H24N3O4S
IUPAC InChI Key
SMHQYJSXOBAQFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H26N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15H,2,10,13-14,16-17H2,1H3,(H,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1nn(cc1CCC(=O)O)Cc1ccc(cc1)OCC1=[N]=C(SC1)c1ccccc1
Number of atoms57
Net Charge-1
Forcefieldmultiple
Molecule ID568878
ChEMBL ID 3526439
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:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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