C21H15NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)50IJ
FormulaC21H15NO2S
IUPAC InChI Key
LRFQFLADXMSYJW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15NO2S/c23-17-8-6-14(7-9-17)19-12-16(21-5-2-10-25-21)13-20(22-19)15-3-1-4-18(24)11-15/h1-13,23-24H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C]1=[N]=C(C=C(C=1)c1cccs1)c1cccc(c1)O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1220189
ChEMBL ID 3585891
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 Time3:42:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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