C21H44N22O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R1NC
FormulaC21H44N22O11
IUPAC InChI Key
RYHUJDHRQSZSLI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H44N22O11/c22-11(44)24-1-26-13(46)28-3-30-15(48)32-5-34-17(50)36-7-38-19(52)40-9-42-21(54)43-10-41-20(53)39-8-37-18(51)35-6-33-16(49)31-4-29-14(47)27-2-25-12(23)45/h1-10H2,(H3,22,24,44)(H3,23,25,45)(H2,26,28,46)(H2,27,29,47)(H2,30,32,48)(H2,31,33,49)(H2,34,36,50)(H2,35,37,51)(H2,38,40,52)(H2,39,41,53)(H2,42,43,54)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCNC(=O)NCNC(=O)NCNC(=O)NCNC(=O)NCNC(=O)N)NCNC(=O)NCNC(=O)NCNC(=O)NCNC(=O)NCNC(=O)N
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID719255
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 Time0:38:07 (hh:mm:ss)

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