C17H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J7EU
FormulaC17H18N2O5
IUPAC InChI Key
AGUWQIDEURNPEQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N2O5/c1-21-13-10-15(23-3)14(22-2)9-12(13)17(20)24-19-16(18)11-7-5-4-6-8-11/h4-10,19H,18H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)C(=[NH2])NOC(=O)c1c(OC)cc(OC)c(c1)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572452
ChEMBL ID 1306730
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:

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 Time2:56:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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