3-(3-Phenoxypropyl)-1H-indole-2-carboxylicacid | C18H16NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SXFA
FormulaC18H16NO3
IUPAC InChI Key
VHWIMNXKIKSFJQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17NO3/c20-18(21)17-15(14-9-4-5-11-16(14)19-17)10-6-12-22-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2,(H,20,21)
IUPAC Name
Common Name3-(3-Phenoxypropyl)-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1[nH]c2c(c1CCCOc1ccccc1)cccc2
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID326482
ChemSpider ID29408493
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 Time2 days, 21:58:02 (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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