C17H14N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SPEE
FormulaC17H14N2O2
IUPAC InChI Key
FIMMPLGPIYTIHD-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C17H14N2O2/c18-11-10-17(21)14-8-4-5-9-15(14)19(16(17)20)12-13-6-2-1-3-7-13/h1-9,21H,10,12H2/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC[C@]1(O)c2c(cccc2)N(C1=O)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327313
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 15:36:11 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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