C20H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4W3C
FormulaC20H18N2O3
IUPAC InChI Key
ORCDATBMTSTADG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O3/c23-18(21-20(13-4-14-20)19(24)22-25)17-11-9-16(10-12-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,25H,4,13-14H2,(H,21,23)(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)C1(CCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748886
ChEMBL ID 2377572
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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Fragment-Based Charges

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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) 2000 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 Time3:12:07 (hh:mm:ss)

Calculated Solvation Free Energy

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