Methyl4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate | C14H15NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N5A4
FormulaC14H15NO5
IUPAC InChI Key
LKHCWMSDKRCJDR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO5/c1-18-8-3-5-11-9(7-8)13(15)14(20-11)10(16)4-6-12(17)19-2/h3,5,7H,4,6,15H2,1-2H3
IUPAC Name
methyl 4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate
Common NameMethyl4-(3-amino-5-methoxy-1-benzofuran-2-yl)-4-oxobutanoate
Canonical SMILES (Daylight)
COC(=O)CCC(=O)c1c(c2c(o1)ccc(c2)OC)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326210
ChemSpider ID792497
ChEMBL ID 1490325
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, 21:58:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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