C45H56N6O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DVHY
FormulaC45H56N6O5S
IUPAC InChI Key
HHBKRDSXDGFYEF-RHEUJEOPSA-N
IUPAC InChI
InChI=1S/C45H57N6O5S/c46-29-43(52)47-31-44(53)50-42(32-57)45(54)51-48-30-37-27-35-8-1-3-24-55-40-20-16-33(17-21-40)10-5-12-38-14-7-15-39(49-38)13-6-11-34-18-22-41(23-19-34)56-25-4-2-9-36(26-35)28-37/h7,14,16-23,26-28,30,42,57H,1-6,8-13,15,24-25,29,31-32,46H2,(H,47,52)(H,50,53)(H,51,54)/b48-30-/t42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCC(=O)NCC(=O)N[C@H](C(=O)N/N=C\c1cc2CCCCOc3ccc(cc3)CCCC3=[N]=C(CCCc4ccc(OCCCCc(c1)c2)cc4)C=CC3)CS
Number of atoms113
Net Charge0
Forcefieldmultiple
Molecule ID354265
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 Time0:15:45 (hh:mm:ss)

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