C46H31NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RX41
FormulaC46H31NS
IUPAC InChI Key
UCQAAFJRMMPMJG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H32NS/c1-3-5-6-7-9-21-18-22-10-11-24-20-30-40-44-34(24)33(22)36-25(21)13-12-23-19-28-26(8-4-2)27-14-16-31-41-37(27)45(38(28)43(44)35(23)36)46(40)39-29(47-30)15-17-32(48-31)42(39)41/h10-19H,3-9,20H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c4C(=[N]=c5c6c4c4c2c(c1)c(CCC)c1c4c2c6c(sc2cc1)cc5)C3
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID366408
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 Time0:08:41 (hh:mm:ss)

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