C17H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IHA2
FormulaC17H17N3O4S
IUPAC InChI Key
AYORUKNHTTZRIH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O4S/c1-12(21)18-13-6-8-14(9-7-13)25(23,24)20-11-10-17(22)19-15-4-2-3-5-16(15)20/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22)
IUPAC Name
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(=O)Nc2c1cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572393
ChEMBL ID 1305367
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1:50:03 (hh:mm:ss)

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