3-(3-Chloro-2-(2-chlorophenyl)-4-oxo-1-azetidinyl)-4(3H)-quinazolinone | C17H11Cl2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8IV8
FormulaC17H11Cl2N3O2
IUPAC InChI Key
UTFVGRNGKLFYML-CABCVRRESA-N
IUPAC InChI
InChI=1S/C17H11Cl2N3O2/c18-12-7-3-1-5-10(12)15-14(19)17(24)22(15)21-9-20-13-8-4-2-6-11(13)16(21)23/h1-9,14-15H/t14-,15+/m1/s1
IUPAC Name
Common Name3-(3-Chloro-2-(2-chlorophenyl)-4-oxo-1-azetidinyl)-4(3H)-quinazolinone
Canonical SMILES (Daylight)
O=C1[C@H](Cl)[C@@H](N1N1C=[N]=[C]2=CC=CC=C2C1=O)c1ccccc1Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335257
ChemSpider ID331424
ChEMBL ID 1968119
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:10:31 (hh:mm:ss)

ATB Pipeline Setting

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