C18H18N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L9SV
FormulaC18H18N2O4S
IUPAC InChI Key
ARZLYRMAMRPNLV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O4S/c1-18(2,3)11-4-9-14-15(10-11)17(22)20(16(14)21)12-5-7-13(8-6-12)25(19,23)24/h4-10H,1-3H3,(H2,19,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cc(ccc2C(=O)N1c1ccc(cc1)S(=O)(=O)N)C(C)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748905
ChEMBL ID 2377791
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:54:02 (hh:mm:ss)

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