C800H762 | MD Topology | NMR | X-Ray

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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.
Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0KRW
FormulaC800H762
IUPAC InChI Key
LOGPMRAKVALSJB-RIELEKJXSA-N
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H]([C-]1=CC=CC=C1)C[C@@H](C1=CC=[C-]C=C1)C[C@H]([C-]1=CC=CC=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)[CH2-3][C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)[CH2-3][C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H](c1ccccc1)C[C@@H](C1=CC=[C-]C=C1)C[C@H]1C[C@@H](C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)C[C@H](c2ccccc2)C[C@@H](C2=CC=[C-]C=C2)CCc2ccccc2)[C@@H]2C=CC=C[C@@H]2[C@H]2C=C1CC=C2
Number of atoms1562
Net Charge0
Forcefieldmultiple
Molecule ID1249939
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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Conditions of Use

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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