C28H44N12O13P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U8S6
FormulaC28H44N12O13P
IUPAC InChI Key
FWTPXKWPOMSHMQ-IEIBLJQLSA-N
IUPAC InChI
InChI=1S/C28H45N12O13P/c1-10(29)24(45)36-12(3)26(47)38-13(4)27(48)37-11(2)25(46)32-6-16(41)39-17(22(31)44)14(5)53-54(49,50)51-7-15-19(42)20(43)28(52-15)40-9-35-18-21(30)33-8-34-23(18)40/h8-15,17,19-20,28,42-43H,6-7,29-30H2,1-5H3,(H2,31,44)(H,32,46)(H,36,45)(H,37,48)(H,38,47)(H,39,41)(H,49,50)/t10-,11-,12-,13-,14+,15+,17-,19+,20-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@@H]([C@H](O[P@@](=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C)C
Number of atoms98
Net Charge-1
Forcefieldmultiple
Molecule ID701781
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:11 (hh:mm:ss)

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