C23H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N1RD
FormulaC23H15N3O
IUPAC InChI Key
LGNXJFRSLWKZBO-VOTSOKGWSA-N
IUPAC InChI
InChI=1S/C23H17N3O/c1-16-10-20(21(14-24)15-25)13-22(27-16)7-6-17-11-18-4-2-8-26-9-3-5-19(12-17)23(18)26/h2-11,13,23H,12H2,1H3/b7-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC(=C1C=C(/C=C/C2=CC3=CC=CN4[C@@H]3C(=CC=C4)C2)OC(=C1)C)C#N
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID714642
Tautomer Group IDNone
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:50:11 (hh:mm:ss)

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