C42H62N3O34 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UGIC
FormulaC42H62N3O34
IUPAC InChI Key
FJDIIEWQMCNVOE-MOKUSGSLSA-K
IUPAC InChI
InChI=1S/C42H62N3O34/c1-7(49)43-13-26(16(52)10(4-46)69-37(13)68)72-41-24(60)21(57)29(32(78-41)35(64)65)75-39-15(45-9(3)51)28(18(54)12(6-48)71-39)74-42-25(61)22(58)30(33(79-42)36(66)67)76-38-14(44-8(2)50)27(17(53)11(5-47)70-38)73-40-23(59)19(55)20(56)31(77-40)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,37+,38-,39-,40-,41-,42+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](NC(=O)C)[C@@H](O)O[C@@H]([C@H]2O)CO)C(=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C
Number of atoms141
Net Charge-3
Forcefieldmultiple
Molecule ID248447
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:23:08 (hh:mm:ss)

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