C21H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ETNT
FormulaC21H18N2O5
IUPAC InChI Key
BMGQFBABFVSNBK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N2O5/c24-20-12-18(28-14-15-5-2-1-3-6-15)9-10-19(20)21(25)22-13-16-7-4-8-17(11-16)23(26)27/h1-12,24H,13-14H2,(H,22,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1O)OCc1ccccc1)NCc1cccc(c1)N(=O)=O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID598206
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:

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Data

Current Processing StateCompleted
Total Processing Time9:05:46 (hh:mm:ss)

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