C19H16ClN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VV70
FormulaC19H16ClN3O4
IUPAC InChI Key
BUYJSLAKRIKRFM-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C19H17ClN3O4/c1-27-14-3-5-16-11(6-14)7-17(21-16)19(24)22-10-12(9-20)15-4-2-13(23(25)26)8-18(15)22/h2-8,12,21H,9-10H2,1H3,(H,25,26)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC[C@@H]1CN(c2c1ccc(c2)[N+](=O)[O-])C(=O)c1cc2c([nH]1)ccc(c2)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741576
ChEMBL ID 1976701
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 Time3:59:44 (hh:mm:ss)

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