C22H34N10O11P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MRSY
FormulaC22H34N10O11P
IUPAC InChI Key
ODIRBPYWGJAWKK-QJSKLELSSA-N
IUPAC InChI
InChI=1S/C22H35N10O11P/c1-8(23)20(37)30-9(2)21(38)26-4-12(33)31-13(18(25)36)10(3)43-44(39,40)41-5-11-15(34)16(35)22(42-11)32-7-29-14-17(24)27-6-28-19(14)32/h6-11,13,15-16,22,34-35H,4-5,23-24H2,1-3H3,(H2,25,36)(H,26,38)(H,30,37)(H,31,33)(H,39,40)/t8-,9-,10+,11+,13-,15+,16-,22+/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]([NH3+])C)C
Number of atoms78
Net Charge-1
Forcefieldmultiple
Molecule ID701779
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 Time0:07:07 (hh:mm:ss)

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