C41H39N11O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N5LK
FormulaC41H39N11O8
IUPAC InChI Key
FZKOZRRTBWERRM-YANNUVDLSA-N
IUPAC InChI
InChI=1S/C41H43N11O8/c42-28-11-5-25(6-12-28)3-1-2-4-26-7-15-31(16-8-26)50(18-17-33(53)47-29-13-9-27(10-14-29)41(57)58)19-30-20-51(49-48-30)21-32-37(59-22-34(54)55)36(56)40(60-32)52-24-46-35-38(43)44-23-45-39(35)52/h1-16,23-24,32,36-37,40,49,56H,17-22,42-43H2,(H,47,53)(H,54,55)(H,57,58)/b3-1+,4-2+/t32-,36-,37-,40-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CO[C@@H]1[C@@H](CN2NN=C(C2)CN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)CCC(=O)Nc2ccc(cc2)C(=[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O
Number of atoms99
Net Charge-2
Forcefieldmultiple
Molecule ID302806
Visibility Public
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Format

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:23:04 (hh:mm:ss)

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