C29H31N8O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F3K6
FormulaC29H31N8O7P
IUPAC InChI Key
ZHXYBBZDMZQQKA-NHIZFBCCSA-N
IUPAC InChI
InChI=1S/C29H33N8O7P/c1-36(21-12-8-19(9-13-21)5-3-2-4-18-6-10-20(30)11-7-18)15-23(38)32-14-22-25(39)26(44-45(40,41)42)29(43-22)37-17-35-24-27(31)33-16-34-28(24)37/h2-13,16-17,22,25-26,29,39H,14-15,30-31H2,1H3,(H,32,38)(H2,40,41,42)/b4-2+,5-3+/t22-,25-,26-,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)C)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms76
Net Charge-2
Forcefieldmultiple
Molecule ID304147
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 Time6:44:10 (hh:mm:ss)

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