2-(2-Furylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IUWN
FormulaC16H16N2O
IUPAC InChI Key
ZRULTOBSPFDFOV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c1-2-6-15-13(5-1)14-7-8-18(11-16(14)17-15)10-12-4-3-9-19-12/h1-6,9,17H,7-8,10-11H2
IUPAC Name
Common Name2-(2-Furylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline
Canonical SMILES (Daylight)
c1coc(c1)CN1CCc2c(C1)[nH]c1c2cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303792
ChemSpider ID22491429
ChEMBL ID 12794
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 9:36:46 (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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