C36H34N4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CP3
FormulaC36H34N4O8
IUPAC InChI Key
WVVBSKRXVLOOFW-UJJXFSCMSA-N
IUPAC InChI
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38-39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CCc1c2[nH]c(c1C)/C=[C]/1[N]=C(C(=C1C)CCC(=[O-])O)/C=c/1[nH]/c(=CC3=[N]/[C](=C2)/C(=C3C)CCC(=O)[O-])/c(CCC(=O)[O-])c1C)O
Number of atoms82
Net Charge-4
Forcefieldmultiple
Molecule ID11093
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 Time0:29:24 (hh:mm:ss)

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