C46H50N6O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XFD7
FormulaC46H50N6O7
IUPAC InChI Key
ROSAOVKXCJMLAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H53N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,33,50H,4,17-26,30-31H2,1-3H3,(H,48,54)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOc1cc2CN(CCc3ccc(cc3)N3NN=C(C3)c3ccc(c(c3)NC(=O)C3=[N]=C4[C@H](C=C3)C=CC=C4)C(=O)CC)CCc2cc1OC
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID369841
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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:

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 Time0:29:59 (hh:mm:ss)

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