C36H36N6O30P5S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YKAF
FormulaC36H36N6O30P5S2
IUPAC InChI Key
JZEQRBZUENYLBK-YMFQHCGCSA-N
IUPAC InChI
InChI=1S/C36H51N6O30P5S2/c37-22-9-7-19-26(20-8-10-23(38)32(79(62,63)64)30(20)68-29(19)31(22)78(59,60)61)18-6-5-17(15-21(18)35(46)47)33(45)40-12-3-1-2-4-14-65-73(49,50)69-75(53,54)71-77(57,58)72-76(55,56)70-74(51,52)66-16-24-27(43)28(44)34(67-24)42-13-11-25(39)41-36(42)48/h5-11,13,15,17-18,24,27-29,34,43-44,59-64H,1-4,12,14,16,37-39H2,(H,40,45)(H,46,47)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t17?,18?,24-,27-,28-,29?,34-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1c(S(O)(O)O)c2O[C@H]3C(=C(c2cc1)[C@@H]1C(=C[C@H](C=C1)C(=O)NCCCCCCO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1[C](=O)=[N]=C(N)C=C1)C(=O)O)C=CC(=C3S(O)(O)O)N
Number of atoms115
Net Charge-9
Forcefieldmultiple
Molecule ID514920
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time10:42:05 (hh:mm:ss)

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