C46H58N4O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)06D2
FormulaC46H58N4O10
IUPAC InChI Key
PTUSOXJDIGFYCB-SFKXIWBKSA-N
IUPAC InChI
InChI=1S/C46H58N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47-49,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42+,43-,44+,45+,46+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CN1c2cc(OC)c(cc2[C@@]23[C@H]1[C@@](O)(C(=O)OC)[C@@H](OC(=O)C)[C@]1([C@H]3[N@@H+](CC2)CC=C1)CC)[C@]1(C[C@@H]2C[N@H+](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC
Number of atoms118
Net Charge2
Forcefieldmultiple
Molecule ID330504
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) 1000 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:

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Data

Current Processing StateCompleted
Total Processing Time0:06:10 (hh:mm:ss)

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