C15H10ClNO7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U211
FormulaC15H10ClNO7S
IUPAC InChI Key
QAXSJGQMLDZWQD-ZANVPECISA-N
IUPAC InChI
InChI=1S/C15H12ClNO7S/c16-11-8-10(5-6-12(11)17(19)20)25(21,22)24-14-7-9-3-1-2-4-13(9)23-15(14)18/h1-9,13,21-22H/t9-,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@H]2C=CC=C[C@H]2C=C1O[S+2](c1ccc(c(c1)Cl)[N+](=O)=[O-])([O-])[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID883123
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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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 Time7:44:04 (hh:mm:ss)

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