C63H108N5O45 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AJG8
FormulaC63H108N5O45
IUPAC InChI Key
PIRKQKQOAPATRO-UPTJFPGTSA-N
IUPAC InChI
InChI=1S/C63H113N5O45/c1-3-5-7-94-17-32(75)12-64-44-51(89)55(35(101-59(44)93)20-97-25-40(79)80)106-111-61-46(65-9-29(72)14-69)53(91)57(37(103-61)22-99-27-42(83)84)108-113-63-48(67-11-31(74)16-71)54(92)58(38(105-63)23-100-28-43(85)86)109-112-62-47(66-10-30(73)15-70)52(90)56(36(104-62)21-98-26-41(81)82)107-110-60-45(68-13-33(76)18-95-8-6-4-2)50(88)49(87)34(102-60)19-96-24-39(77)78/h29-38,44-76,87-93H,3-28H2,1-2H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/t29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC[C@H](CN[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](CO)O)O)OO[C@@H]1O[C@H](COCC(=O)O)[C@H]([C@@H]([C@H]1NC[C@@H](COCCCC)O)O)O)COCC(=O)O)O
Number of atoms221
Net Charge-5
Forcefieldmultiple
Molecule ID613251
Visibility Public
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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 Time3:15:08 (hh:mm:ss)

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