C48H90N8O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NI5Y
FormulaC48H90N8O9
IUPAC InChI Key
NRABRDDBUXMTRN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H90N8O9/c49-33-17-1-9-25-41(57)50-34-18-2-10-26-42(58)51-35-19-3-11-27-43(59)52-36-20-4-12-28-44(60)53-37-21-5-13-29-45(61)54-38-22-6-14-30-46(62)55-39-23-7-15-31-47(63)56-40-24-8-16-32-48(64)65/h1-40,49H2,(H,50,57)(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,64,65)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)O
Number of atoms155
Net Charge0
Forcefieldmultiple
Molecule ID364719
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:38:47 (hh:mm:ss)

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