C36H48N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MOC
FormulaC36H48N2O4
IUPAC InChI Key
KNASQGIEHKMMEG-ZCOXVPEBSA-N
IUPAC InChI
InChI=1S/C36H48N2O4/c1-22(2)18-29(34-41-31-21-25-20-30(35(25,3)4)36(31,5)42-34)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-8,11-13,15,17,22,25,28-31,34H,9-10,14,16,18-21H2,1-5H3,(H,37,39)(H,38,40)/t25-,28+,29+,30-,31+,34+,36+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H]([C@H]1O[C@@H]2[C@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C)NC(=O)[C@@H](NC(=O)c1cccc2c1CCCC2)Cc1ccccc1)C
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID6060
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:19:10 (hh:mm:ss)

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