C30H48N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_OBM
FormulaC30H48N2O2
IUPAC InChI Key
UBDWKOZBPSKHMO-RNPORBBMSA-N
IUPAC InChI
InChI=1S/C30H48N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20,29-30H,7-12,21-24H2,1-6H3/t29-,30+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]([C@@H](c1ccc(cc1)OCCN(CC)CC)CC)c1ccc(cc1)OCCN(CC)CC
Number of atoms82
Net Charge0
Forcefieldmultiple
Molecule ID8194
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 Time1 day, 0:45:22 (hh:mm:ss)

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