C66H97BCl4N4O6P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5HDL
FormulaC66H97BCl4N4O6P
IUPAC InChI Key
GRIAOHQRMRJMLY-OTDXRIAJSA-N
IUPAC InChI
InChI=1S/C66H98BCl4N4O6P/c1-5-9-11-13-15-17-19-21-23-25-27-29-45-78-82(76,79-46-30-28-26-24-22-20-18-16-14-12-10-6-2)66(72-41-42-73(7-3)8-4)55-34-40-63-64(47-55)81-67(80-63)57-35-31-54(32-36-57)50-74-43-44-75(53-74)51-65(60-39-38-59(69)49-62(60)71)77-52-56-33-37-58(68)48-61(56)70/h31-40,43-44,47-49,65-66,72H,5-30,41-42,45-46,50-53H2,1-4H3/t65-,66+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCOP(=O)([C@H](c1ccc2c(c1)OB(O2)c1ccc(cc1)C[n+]1ccn(c1)C[C@@H](c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)NCCN(CC)CC)OCCCCCCCCCCCCCC
Number of atoms179
Net Charge1
Forcefieldmultiple
Molecule ID1249907
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:36:08 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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