C42H52N6O9S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FYZU
FormulaC42H52N6O9S
IUPAC InChI Key
TZEFYWMPTNSZAK-GMDWLGNCSA-N
IUPAC InChI
InChI=1S/C42H54N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,23-27,29,32H,5-7,9-11,13-15,18,20-22H2,1-4H3,(H,45,54)(H,46,49)(H,47,50)(H,52,53)/b12-8-/t24?,25-,27+,29-,32-,42+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC=C2C(=[N]=C(C=C2O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](CCCCC/C=C\[C@@H]2[C@](NC3=O)(C2)C(=O)O)NC(=O)OC2CCCC2)C2=[N]=C(SC2)NC(=O)C(C)C)[C@H]1C
Number of atoms110
Net Charge0
Forcefieldmultiple
Molecule ID1575488
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:06:05 (hh:mm:ss)

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