C27H48N6O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3EJ2
FormulaC27H48N6O5S
IUPAC InChI Key
UBTQHIZQRBNUCI-LILSUDLASA-N
IUPAC InChI
InChI=1S/C27H48N6O5S/c28-14-6-5-7-18(17-25(36)33-21-10-3-1-8-19(21)26(29)37)31-27(38)20-9-2-4-11-22(20)32-24(35)12-15-30-23(34)13-16-39/h18-22,39H,1-17,28H2,(H2,29,37)(H,30,34)(H,31,38)(H,32,35)(H,33,36)/t18-,19+,20-,21-,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)CCNC(=O)CCS)CC(=O)N[C@H]1CCCC[C@H]1C(=O)N
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID226515
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 Time0:06:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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