C31H28N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_WHQ
FormulaC31H28N4O
IUPAC InChI Key
RRAXVUGYQPTQDR-JQMRRPHZSA-N
IUPAC InChI
InChI=1S/C31H30N4O/c1-30(2)22-11-7-9-13-24(22)34(5)26(30)15-20-28(19(17-32)18-33)21(29(20)36)16-27-31(3,4)23-12-8-10-14-25(23)35(27)6/h7-16,19-20H,1-6H3/b26-15+,27-16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC(C1=C(C(=[O-])[C@H]1/C=C1/N(C)c2c(C1(C)C)cccc2)/C=C1/[N+](C)c2c(C1(C)C)cccc2)C#N
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID18782
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:

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Data

Current Processing StateCompleted
Total Processing Time10:59:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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