C72H114N4O54 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PNRH
FormulaC72H114N4O54
IUPAC InChI Key
YEXMQZSQXDXDTK-MKTRLBQSSA-N
IUPAC InChI
InChI=1S/C72H114N4O54/c1-43(77)31-111-65(89)125-51(9)39-119-69(93)127-47(5)35-113-61(85)105-25-23-101-57(81)97-19-21-99-59(83)103-27-29-107-63(87)121-49(7)37-115-71(95)129-53(11)41-117-67(91)123-45(3)33-109-55(79)75-17-15-73-13-14-74-16-18-76-56(80)110-34-46(4)124-68(92)118-42-54(12)130-72(96)116-38-50(8)122-64(88)108-30-28-104-60(84)100-22-20-98-58(82)102-24-26-106-62(86)114-36-48(6)128-70(94)120-40-52(10)126-66(90)112-32-44(2)78/h43-54,73-74,77-78H,13-42H2,1-12H3,(H,75,79)(H,76,80)/t43-,44-,45+,46+,47-,48-,49+,50+,51-,52-,53+,54+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OC[C@@H](O)C)C)C)C)C)COC(=O)NCCNCCNCCNC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OC[C@@H](OC(=O)OC[C@@H](OC(=O)OC[C@@H](O)C)C)C)C)C)C
Number of atoms244
Net Charge0
Forcefieldmultiple
Molecule ID1249823
Visibility Public
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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 Time1:42:06 (hh:mm:ss)

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