7-Chloro-3-[hydroxy(3-nitrophenyl)acetyl]-2(1H)-quinoxalinone | C16H10ClN3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6QCZ
FormulaC16H10ClN3O5
IUPAC InChI Key
GMAZYQJGZUDNNF-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H11ClN3O5/c17-9-4-5-11-12(7-9)19-16(23)13(18-11)15(22)14(21)8-2-1-3-10(6-8)20(24)25/h1-7,14,21H,(H,19,23)(H,24,25)/t14-/m0/s1
IUPAC Name
Common Name7-Chloro-3-[hydroxy(3-nitrophenyl)acetyl]-2(1H)-quinoxalinone
Canonical SMILES (Daylight)
ClC1=CC=[C]2=[N]=C(C(=O)NC2=C1)C(=O)[C@H](c1cccc(c1)[N+](=O)[O-])O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335608
ChemSpider ID328515
ChEMBL ID 1978295
Visibility Public
Molecule Tags

Format

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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
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Data

Current Processing StateCompleted
Total Processing Time4 days, 6:27:06 (hh:mm:ss)

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