C81H68N4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QZSM
FormulaC81H68N4O8
IUPAC InChI Key
OVTKONKZHKSMGS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C81H68N4O8/c1-86-65-29-9-53(10-30-65)82(54-11-31-66(87-2)32-12-54)61-25-45-77-73(49-61)74-50-62(83(55-13-33-67(88-3)34-14-55)56-15-35-68(89-4)36-16-56)26-46-78(74)81(77)79-47-27-63(84(57-17-37-69(90-5)38-18-57)58-19-39-70(91-6)40-20-58)51-75(79)76-52-64(28-48-80(76)81)85(59-21-41-71(92-7)42-22-59)60-23-43-72(93-8)44-24-60/h9-52H,1-8H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc2c(c1)c1cc(ccc1C12c2ccc(cc2c2c1ccc(c2)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC
Number of atoms161
Net Charge0
Forcefieldmultiple
Molecule ID341152
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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:22:03 (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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