C80H60N6S9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CQX6
FormulaC80H60N6S9
IUPAC InChI Key
OQQNWWBSHFLLMX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C80H60N6S9/c1-33-15-16-35(64-63(33)81-93-82-64)58-28-53-70(88-58)42-24-49-43(25-48(42)77(53,7)8)72-55(78(49,9)10)30-60(90-72)38-19-20-39(68-67(38)85-95-86-68)62-32-57-74(92-62)45-27-50-44(26-51(45)80(57,13)14)73-56(79(50,11)12)31-61(91-73)37-18-17-36(65-66(37)84-94-83-65)59-29-54-71(89-59)41-23-46-40(22-47(41)76(54,5)6)69-52(75(46,3)4)21-34(2)87-69/h15-32H,1-14H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)C)(C)C)(C)C)(C)C
Number of atoms155
Net Charge0
Forcefieldmultiple
Molecule ID335457
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:40:10 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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