C48H54N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0RZZ
FormulaC48H54N3O2
IUPAC InChI Key
XUQLABDAROCGIN-DXQCBLCSSA-N
IUPAC InChI
InChI=1S/C48H56N3O2/c1-51(2,3)34-22-10-8-6-4-5-7-9-17-31-46(52)53-36-37-32-33-41-40-27-18-19-28-42(40)47-48(43(41)35-37)50(39-25-15-12-16-26-39)45-30-21-20-29-44(45)49(47)38-23-13-11-14-24-38/h11-16,18-21,23-30,32-33,35,46,52H,4-10,17,22,31,34,36H2,1-3H3/t46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](OCc1ccc2c(c1)c1n(c3ccccc3)c3ccccc3n(c1c1c2cccc1)c1ccccc1)CCCCCCCCCCC[N](C)(C)C
Number of atoms107
Net Charge1
Forcefieldmultiple
Molecule ID867121
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:07:58 (hh:mm:ss)

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