C68H58 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ATI3
FormulaC68H58
IUPAC InChI Key
SUFMXFXCFCJKGQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C68H60/c1-3-5-7-9-11-13-15-17-19-39-31-40-27-28-42-33-46-34-45-32-41-25-23-37-21-22-38-24-26-43-35-49-48(20-18-16-14-12-10-8-6-4-2)50-36-44-29-30-47(39)60-53(40)55(42)64-59(46)65-58(45)63-54(41)51(37)52(38)56(43)66(63)61(49)68(65)62(50)67(64)57(44)60/h21-22,24-31,33-36H,3-20,23,32H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCc1cc2ccc3c4c2c2c1ccc1c2c2c4c4c(c3)cc3c5c4c4c2c(c1)c(CCCCCCCCCC)c1c4c2c5c4C(=CCc5c4c4c2c(c1)ccc4cc5)C3
Number of atoms126
Net Charge0
Forcefieldmultiple
Molecule ID365319
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 Time0:45:57 (hh:mm:ss)

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