2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl2-furoate | C15H13NO6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UFHJ
FormulaC15H13NO6
IUPAC InChI Key
NFYXUSIUIMFPPX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO6/c17-14(9-22-15(18)12-2-1-5-19-12)16-10-3-4-11-13(8-10)21-7-6-20-11/h1-5,8H,6-7,9H2,(H,16,17)
IUPAC Name
[2-(2,3-dihydro-1,4-benzodioxin-7-ylamino)-2-oxoethyl] furan-2-carboxylate
Common Name2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl2-furoate
Canonical SMILES (Daylight)
O=C(Nc1ccc2c(c1)OCCO2)COC(=O)c1ccco1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326437
ChemSpider ID2269493
ChEMBL ID 1497304
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, 16:18:58 (hh:mm:ss)

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