C23H36N7O17P3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)COK
FormulaC23H36N7O17P3S2
IUPAC InChI Key
FTJFXDXNFDKUFP-ZSJPKINUSA-N
IUPAC InChI
InChI=1S/C23H40N7O17P3S2/c1-23(2,18(34)21(35)26-4-3-14(32)25-5-7-51-52-8-6-31)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,31,33-34H,3-10,24H2,1-2H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCSSCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=[O-])(O)[O-])O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)[O-])[O-])(C)C)O
Number of atoms88
Net Charge-4
Forcefieldmultiple
Molecule ID11025
PDB hetId COK
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 Time23:50:29 (hh:mm:ss)

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