1-(4,5-Dimethoxy-2-nitrobenzyl)-6,7-dimethoxy-2-methylisoquinolinium | C21H23N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4D81
FormulaC21H23N2O6
IUPAC InChI Key
DGCHTQCAXGILBS-RJPUVWTNSA-N
IUPAC InChI
InChI=1S/C21H26N2O6/c1-22-7-6-13-9-18(26-2)20(28-4)11-15(13)17(22)8-14-10-19(27-3)21(29-5)12-16(14)23(24)25/h6-7,9-13,15,17H,8H2,1-5H3/t13?,15-,17-/m1/s1
IUPAC Name
Common Name1-(4,5-Dimethoxy-2-nitrobenzyl)-6,7-dimethoxy-2-methylisoquinolinium
Canonical SMILES (Daylight)
COC1=C[C@@H]2C=CN([C@@H]([C@@H]2C=C1OC)Cc1cc(OC)c(cc1N(=O)=O)OC)C
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID335243
ChemSpider ID3574960
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 Time0:09:43 (hh:mm:ss)

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