1-(4-Methoxybenzyl)-2,5-dimethyl-1H-pyrrole | C14H17NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4HA8
FormulaC14H17NO
IUPAC InChI Key
VDIDWYVYQADTCC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17NO/c1-11-4-5-12(2)15(11)10-13-6-8-14(16-3)9-7-13/h4-9H,10H2,1-3H3
IUPAC Name
1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole
Common Name1-(4-Methoxybenzyl)-2,5-dimethyl-1H-pyrrole
Canonical SMILES (Daylight)
COc1ccc(cc1)Cn1c(C)ccc1C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248059
ChemSpider ID771680
ChEMBL ID 1574878
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) >500 500 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 days, 11:31:25 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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