C29H35N6O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)39B0
FormulaC29H35N6O8P
IUPAC InChI Key
URLDUFXRGFMHIK-WGVDJBSDSA-N
IUPAC InChI
InChI=1S/C29H35N6O8P/c1-19(27(37)40-15-20-9-5-3-6-10-20)34-44(39,43-21-11-7-4-8-12-21)41-16-23-25(36)28(2,38)29(17-30,42-23)24-14-13-22-26(31)32-18-33-35(22)24/h3-12,18-19,22-25,36,38H,13-16,31H2,1-2H3,(H,34,39)/t19-,22-,23+,24+,25+,28+,29-,44-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@]1(O[C@@H]([C@H]([C@@]1(C)O)O)CO[P@@](=O)(N[C@H](C(=O)OCc1ccccc1)C)Oc1ccccc1)[C@H]1CC[C@@H]2N1N=[CH]=[N]=C2N
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID539890
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:06:06 (hh:mm:ss)

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