C32H33F4N4O12P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BGD
FormulaC32H33F4N4O12P2
IUPAC InChI Key
UJIWNECQGQOIKP-SDHOMARFSA-N
IUPAC InChI
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OP(=O)(C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)CCC(=O)[O-])Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O
Number of atoms87
Net Charge-1
Forcefieldmultiple
Molecule ID13723
PDB hetId BGD
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time2 days, 14:59:08 (hh:mm:ss)

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