C82H50F4N4O6S4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V1BY
FormulaC82H50F4N4O6S4
IUPAC InChI Key
QSNSRZFZAQQRJU-IXBVFJTISA-N
IUPAC InChI
InChI=1S/C82H50F4N4O6S4/c1-39-9-17-45(18-10-39)81(46-19-11-40(2)12-20-46)57-25-54-58(26-53(57)77-59(81)33-67(99-77)79-75(95-7)73(93-5)65(97-79)31-55-69(43(35-87)36-88)49-27-61(83)63(85)29-51(49)71(55)91)82(47-21-13-41(3)14-22-47,48-23-15-42(4)16-24-48)60-34-68(100-78(54)60)80-76(96-8)74(94-6)66(98-80)32-56-70(44(37-89)38-90)50-28-62(84)64(86)30-52(50)72(56)92/h9-34H,1-8H3/b55-31-,56-32-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(sc(c1OC)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(c2ccc(cc2)C)c2ccc(cc2)C)cc(s1)c1sc(c(c1OC)OC)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F)(c1ccc(cc1)C)c1ccc(cc1)C)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID250572
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:38:02 (hh:mm:ss)

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