C42H55N6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XRVR
FormulaC42H55N6O5
IUPAC InChI Key
UABBQPJCXUXJGK-IUODEMGBSA-N
IUPAC InChI
InChI=1S/C42H55N6O5/c1-12-27-23(2)32-21-36-28(14-13-19-48(7,8)9)24(3)31(45-36)20-33-25(4)29(15-17-37(49)52-10)40(46-33)30(16-18-38(50)53-11)41-39(42(51)43-6)26(5)34(47-41)22-35(27)44-32/h20-22,46-47H,12-19H2,1-11H3,(H,43,51)/b31-20-,33-20-,34-22-,36-21-,40-30-,41-30-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CCc1c(C)c2[nH]c1/C(=C/1\[NH]=C(C(=C1C(=O)NC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC[N](C)(C)C)C)/C(=C1CC)C)/CCC(=O)OC
Number of atoms108
Net Charge1
Forcefieldmultiple
Molecule ID323639
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 Time0:12:36 (hh:mm:ss)

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