circumcoronene | C54H18 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T1EO
FormulaC54H18
IUPAC InChI Key
CHCRIRGVGVSTMH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H20/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18,31,34H
IUPAC Name
Common Namecircumcoronene
Canonical SMILES (Daylight)
c1cc2cc3ccc4c5c3c3[C@@H]2c2c1cc1ccc6c7[C@@H]1c2c1c3c2c5c3c(c4)ccc4c3c3c2c2c1c7c1c(c6)ccc5c1c2c1c3c(c4)ccc1c5
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID327175
ChemSpider ID21865866
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time0:06:52 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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