C60H90N15O6P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OIJM
FormulaC60H90N15O6P3
IUPAC InChI Key
LIXFYMVAFANFOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C60H96N15O6P3/c61-31-1-37-67-43-49-7-19-55(20-8-49)76-82(77-56-21-9-50(10-22-56)44-68-38-2-32-62)73-83(78-57-23-11-51(12-24-57)45-69-39-3-33-63,79-58-25-13-52(14-26-58)46-70-40-4-34-64)75-84(74-82,80-59-27-15-53(16-28-59)47-71-41-5-35-65)81-60-29-17-54(18-30-60)48-72-42-6-36-66/h7-30,67-75,82-84H,1-6,31-48,61-66H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCNCc1ccc(cc1)OP1(Oc2ccc(cc2)CNCCCN)NP(Oc2ccc(cc2)CNCCCN)(Oc2ccc(cc2)CNCCCN)NP(N1)(Oc1ccc(cc1)CNCCCN)Oc1ccc(cc1)CNCCCN
Number of atoms174
Net Charge0
Forcefieldmultiple
Molecule ID34371
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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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) 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:

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 Time2:28:31 (hh:mm:ss)

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Calculated Solvation Free Energy

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