C21H13Cl2NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5ESW
FormulaC21H13Cl2NO3
IUPAC InChI Key
IUCHPLQYZOOQHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14Cl2NO3/c22-17-8-2-6-14-19(17)16(11-12-4-1-5-13(10-12)24(26)27)20-15(21(14)25)7-3-9-18(20)23/h1-10,16H,11H2,(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cccc(c2C(c2c1cccc2Cl)Cc1cccc(c1)[N+](=O)[O-])Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182219
ChEMBL ID 1277177
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:

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 Time3:02:13 (hh:mm:ss)

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