C57H87N9O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)09ET
FormulaC57H87N9O4
IUPAC InChI Key
GGWCTMQCEINZQI-ITQUUROFSA-N
IUPAC InChI
InChI=1S/C57H109N9O4/c1-58-29-33-62(45-58)24-13-5-9-17-37-67-54-22-21-49-41-53-51-43-56(69-39-19-11-7-15-26-64-35-31-60(3)47-64)55(68-38-18-10-6-14-25-63-34-30-59(2)46-63)42-50(51)23-28-66(53)44-52(49)57(54)70-40-20-12-8-16-27-65-36-32-61(4)48-65/h49-57H,5-48H2,1-4H3/t49-,50+,51+,52-,53-,54-,55-,56-,57-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(C1)CCCCCCO[C@@H]1C[C@H]2[C@H](C[C@H]1OCCCCCCN1CCN(C1)C)CCN1[C@@H]2C[C@H]2CC[C@H]([C@@H]([C@@H]2C1)OCCCCCCN1CCN(C1)C)OCCCCCCN1CCN(C1)C
Number of atoms157
Net Charge0
Forcefieldmultiple
Molecule ID872227
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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Topology History

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 Time0:32:05 (hh:mm:ss)

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