C57H65F5N10O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H5DZ
FormulaC57H65F5N10O8
IUPAC InChI Key
YEJWJCDDZWYASD-RLXVGJCVSA-N
IUPAC InChI
InChI=1S/C57H67F5N10O8/c1-29(77-3)49(67-56(75)79-5)54(73)70-19-7-9-47(70)52-63-41-25-35(37(59)27-43(41)65-52)45-15-16-46(72(45)34-23-39(61)51(40(62)24-34)69-21-17-32(18-22-69)31-11-13-33(58)14-12-31)36-26-42-44(28-38(36)60)66-53(64-42)48-10-8-20-71(48)55(74)50(30(2)78-4)68-57(76)80-6/h11-14,23-30,32,35-36,45-50,63-64H,7-10,15-22H2,1-6H3,(H,67,75)(H,68,76)/t29-,30-,35?,36?,45-,46-,47+,48+,49+,50+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]([C@@H](C(=O)N1CCC[C@H]1C1=[N]=C2C(=C[C@@H](C(=C2)F)[C@H]2CC[C@@H](N2c2cc(F)c(c(c2)F)N2CC[C@H](CC2)c2ccc(cc2)F)[C@H]2C=C3NC(=[N]=C3C=C2F)[C@@H]2CCCN2C(=O)[C@H]([C@H](OC)C)NC(=O)OC)N1)NC(=O)OC)C
Number of atoms145
Net Charge0
Forcefieldmultiple
Molecule ID1670297
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 Time0:15:41 (hh:mm:ss)

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