C28H31N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QSCP
FormulaC28H31N3O3
IUPAC InChI Key
VTJSOIAXPFOIPL-DXXRHUJXSA-N
IUPAC InChI
InChI=1S/C28H31N3O3/c1-7-25(3,4)28-16-26(5)23(30-22(33)18-12-8-10-14-20(18)29-24(26)34)27(28,6)31(17(2)32)21-15-11-9-13-19(21)28/h7-15,23H,1,16H2,2-6H3,(H,29,34)(H,30,33)/t23-,26-,27+,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC([C@@]12C[C@]3([C@@H]([C@@]2(C)N(c2c1cccc2)C(=O)C)NC(=O)c1c(NC3=O)cccc1)C)(C)C
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID364908
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 Time1:04:10 (hh:mm:ss)

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