C74H60N6S3Se | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9QRS
FormulaC74H60N6S3Se
IUPAC InChI Key
FFCLRLMBUXOBKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C74H62N6S3Se/c1-3-5-7-11-25-49-45-65(47-39-41-63-59(43-47)55-33-19-17-31-53(55)57-35-21-23-37-61(57)79(63)51-27-13-9-14-28-51)81-73(49)67-69-70(76-83-75-69)68(72-71(67)77-84-78-72)74-50(26-12-8-6-4-2)46-66(82-74)48-40-42-64-60(44-48)56-34-20-18-32-54(56)58-36-22-24-38-62(58)80(64)52-29-15-10-16-30-52/h9-10,13-24,27-46,67-68H,3-8,11-12,25-26H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc(sc1[C@@H]1c2nsnc2[C@H](c2c1n[se]n2)c1sc(cc1CCCCCC)c1ccc2c(c1)c1ccccc1c1c(N2c2ccccc2)cccc1)c1ccc2c(c1)c1ccccc1c1c(N2c2ccccc2)cccc1
Number of atoms144
Net Charge0
Forcefieldmultiple
Molecule ID1801106
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:12:13 (hh:mm:ss)

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