C82H86Cl4N8O2S5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LXUI
FormulaC82H86Cl4N8O2S5
IUPAC InChI Key
WEGNUNPWJCTHNY-JTTMRHMPSA-N
IUPAC InChI
InChI=1S/C82H86Cl4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-26-24-22-20-18-14-8-2)64(98-82(74)78)40-58-66(50(43-89)44-90)54-36-60(84)62(86)38-56(54)76(58)96/h35-40,47-48H,7-34,45-46H2,1-6H3/b57-39-,58-40-/t47-,48+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCc1c(/C=C\2/C(=C(C#N)C#N)c3cc(Cl)c(Cl)cc3C2=O)sc2c3n(C[C@H](CC)CCCC)c4c5c(c6nsnc6c4c3sc12)c1sc2c(CCCCCCCCCCC)c(/C=C\3/C(=C(C#N)C#N)c4cc(Cl)c(Cl)cc4C3=O)sc2c1n5C[C@@H](CC)CCCC
Number of atoms187
Net Charge0
Forcefieldmultiple
Molecule ID1633496
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time0:35:39 (hh:mm:ss)

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