N-(2-Furylmethyl)-9-acridinamine | C18H14N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NG1L
FormulaC18H14N2O
IUPAC InChI Key
IRBYMGLYWXHBNL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14N2O/c1-3-9-16-14(7-1)18(19-12-13-6-5-11-21-13)15-8-2-4-10-17(15)20-16/h1-11,19H,12H2
IUPAC Name
N-(furan-2-ylmethyl)acridin-9-amine
Common NameN-(2-Furylmethyl)-9-acridinamine
Canonical SMILES (Daylight)
C1=CC=[C]2=[N]=c3c(=C(C2=C1)NCc1ccco1)cccc3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337931
ChemSpider ID2373550
ChEMBL ID 2094434
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 Time1 day, 11:40:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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