C36H39N6O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K1YN
FormulaC36H39N6O8
IUPAC InChI Key
PAMOYXQRYYUHNS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H40N6O8/c1-40(2)15-17-42(3,4)16-7-5-6-8-33(44)38-30-11-9-23(21-28(30)35(45)46)24-10-12-31-29(22-24)36(47)50-34(39-31)26-18-25(32(43)13-14-37)19-27(20-26)41(48)49/h9-12,18-22,24H,5-8,13,15-17H2,1-4H3,(H,38,44)(H,45,46)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCC(=O)c1cc(cc(c1)C1=[N]=C2C(=C[C@@H](C=C2)c2ccc(c(c2)C(=O)O)NC(=O)CCCCC[N](CCN(C)C)(C)C)C(=O)O1)N(=O)=O
Number of atoms89
Net Charge1
Forcefieldmultiple
Molecule ID302575
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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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 Time0:07:28 (hh:mm:ss)

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