C40H31N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UK13
FormulaC40H31N
IUPAC InChI Key
MCOVBMLSMVIJTA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H34N/c1-3-5-6-7-9-23-17-25-18-24-11-10-21-12-15-30-38-31(21)32(24)39-33(25)37-29(23)14-13-28-22(8-4-2)16-26-19-27(20-41-30)35(38)40(39)34(26)36(28)37/h10-20,32,37-38H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1cc2cc3C=[N]=C4[C@@H]5c3c3c2c2c1ccc1[C@@H]2c2c3[C@H]3C5=C(C=C4)C=CC3=Cc2cc1CCCCCC
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID364628
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:11 (hh:mm:ss)

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