C20H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DRK
FormulaC20H21N3O4
IUPAC InChI Key
BLVJJBJMFZBLRR-YVEFUNNKSA-N
IUPAC InChI
InChI=1S/C20H21N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,17,21,23-25H,9-11H2,(H,22,26)/t12-,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H](CCONc1c([nH]c2c1cccc2)[C@@H]1C(=O)Nc2c1cccc2)O
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID13685
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 Time6 days, 0:37:47 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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