C30H33N8O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EOS4
FormulaC30H33N8O7P
IUPAC InChI Key
RHIDFLZIXBOKLI-KPVKRKPYSA-N
IUPAC InChI
InChI=1S/C30H35N8O7P/c1-2-37(22-13-9-20(10-14-22)6-4-3-5-19-7-11-21(31)12-8-19)16-15-33-29(40)25-24(39)26(45-46(41,42)43)30(44-25)38-18-36-23-27(32)34-17-35-28(23)38/h3-14,17-18,24-26,30,39H,2,15-16,31-32H2,1H3,(H,33,40)(H2,41,42,43)/b5-3+,6-4+/t24-,25+,26+,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)CCNC(=O)[C@H]1O[C@H]([C@H]([C@@H]1O)O[P@@+](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms79
Net Charge-2
Forcefieldmultiple
Molecule ID302568
Visibility Public
Molecule Tags

Format

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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 Time3:44:11 (hh:mm:ss)

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