C32H54N4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XDIG
FormulaC32H54N4O8
IUPAC InChI Key
TXFDYRUERZCTJR-MBPIEEFWSA-N
IUPAC InChI
InChI=1S/C32H54N4O8/c37-19-7-11-5-17(35-15(11)9-21(19)39)23-13-1-3-34-28(13)26(32(44)29(23)41)24-14-2-4-33-27(14)25(31(43)30(24)42)18-6-12-8-20(38)22(40)10-16(12)36-18/h11-44H,1-10H2/t11-,12+,13+,14-,15+,16-,17-,18+,19+,20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1[C@H](O)[C@@H]([C@@H]2N[C@@H]3[C@H](C2)C[C@@H]([C@@H](C3)O)O)[C@H]2[C@@H]([C@H]1[C@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]3[C@@H]1CCN3)[C@H]1N[C@H]3[C@@H](C1)C[C@H]([C@@H](C3)O)O)NCC2
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID1657138
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:14 (hh:mm:ss)

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