C34H36N4O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IIPF
FormulaC34H36N4O6
IUPAC InChI Key
VAJLRIOJDADNAT-XORBMCRRSA-N
IUPAC InChI
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1=C(C)C2=[N]/[C]/1=C\c1[nH]c(c(c1C)C(=O)O)/C(=[C]/1\[N]=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[CH](=[CH]1CCC(=O)O)C)/CC(=O)O
Number of atoms80
Net Charge0
Forcefieldmultiple
Molecule ID613227
Visibility Public
Molecule Tags

Format

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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 Time0:04:04 (hh:mm:ss)

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