C35H30S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5B4R
FormulaC35H30S
IUPAC InChI Key
RJFVSOQXBNOCFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C35H30S/c1-3-5-6-7-9-21-19-22-10-12-26-27-16-17-36-35(27)28-13-11-23-18-20(8-4-2)24-14-15-25(21)32-29(22)33(26)34(28)30(23)31(24)32/h10-19H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c(c4c3ccs4)ccc2cc1CCC
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID364626
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 Time0:08:34 (hh:mm:ss)

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