C39H30S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8GD7
FormulaC39H30S
IUPAC InChI Key
MUAAFSMYJPSBGB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C39H30S/c1-3-5-6-7-9-22-17-24-18-23-11-10-20-12-15-28-36-30(20)31(23)38-32(24)35-27(22)14-13-26-21(8-4-2)16-25-19-29(40-28)37(36)39(38)33(25)34(26)35/h10-19H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2cc3ccc4c5c3c3c2c2c1ccc1c2c2c3c3c5c(sc3cc2cc1CCC)cc4
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID364630
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 Time0:08:35 (hh:mm:ss)

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