C46H80N10O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NX1N
FormulaC46H80N10O20
IUPAC InChI Key
KESNJDOIGAKFLP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H80N10O20/c57-35(47-13-29-51(21-5-39(61)62)22-6-40(63)64)1-17-55(18-2-36(58)48-14-30-52(23-7-41(65)66)24-8-42(67)68)33-34-56(19-3-37(59)49-15-31-53(25-9-43(69)70)26-10-44(71)72)20-4-38(60)50-16-32-54(27-11-45(73)74)28-12-46(75)76/h1-34H2,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NCCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)NCCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCN(CCC(=O)O)CCC(=O)O
Number of atoms156
Net Charge0
Forcefieldmultiple
Molecule ID763332
Tautomer Group IDNone
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 Time1:18:05 (hh:mm:ss)

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