C34H39N4O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9KP1
FormulaC34H39N4O6S
IUPAC InChI Key
DEANJXZCQWKABD-MVXOMCOISA-N
IUPAC InChI
InChI=1S/C34H42N4O6S/c1-8-21-16(2)26(37-34(21)44)13-24-17(3)22(9-11-30(39)40)27(35-24)15-28-23(10-12-31(41)42)18(4)25(36-28)14-29-32(20(6)45-7)19(5)33(43)38-29/h13-14,20,35-36H,8-12,15H2,1-7H3,(H,37,44)(H,38,43)(H,39,40)(H,41,42)/b26-13-,29-14-/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CS[C@H](C1=C(C)C(=O)N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)C)/C=C/1\NC(=O)C(=C1C)CC)C
Number of atoms84
Net Charge-1
Forcefieldmultiple
Molecule ID1671227
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 Time1:33:59 (hh:mm:ss)

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