C29H38N8O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4CAA
FormulaC29H38N8O
IUPAC InChI Key
XWEODDKXARAGQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H39N8O/c1-29(2,3)33-28(38)30-19-7-9-23-22(17-19)26(35-34-23)27-31-24-10-8-21(18-25(24)32-27)37-15-11-20(12-16-37)36-13-5-4-6-14-36/h7-10,17-18,20-21,32H,4-6,11-16H2,1-3H3,(H,34,35)(H2,30,33,38)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC(C)(C)C)Nc1ccc2c(c1)c(n[nH]2)C1=[N]=C2C(=C[C@@H](C=C2)N2CC[C@H](CC2)N2CCCCC2)N1
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID860854
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:05 (hh:mm:ss)

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