circumbiphenyl | C38H16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S6N7
FormulaC38H16
IUPAC InChI Key
BEWSIRCXMVBNRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H
IUPAC Name
Common Namecircumbiphenyl
Canonical SMILES (Daylight)
c1cc2ccc3c4c2c2c1c1ccc5c6c1c1c2c2c4c(cc3)ccc2c2c1c1c6c(cc5)ccc1cc2
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID335845
ChemSpider ID125724
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 Time0:09:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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