3-[3-(3-Methylphenoxy)propyl]-1H-indole-2-carboxylicacid | C19H18NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H433
FormulaC19H18NO3
IUPAC InChI Key
BVRYQMWOWBGBNT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO3/c1-13-6-4-7-14(12-13)23-11-5-9-16-15-8-2-3-10-17(15)20-18(16)19(21)22/h2-4,6-8,10,12,20H,5,9,11H2,1H3,(H,21,22)
IUPAC Name
Common Name3-[3-(3-Methylphenoxy)propyl]-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)
Cc1cccc(c1)OCCCc1c([nH]c2c1cccc2)C(=O)O
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID326474
ChemSpider ID29394852
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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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 Time3 days, 3:58:43 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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