C27H46N8O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)67SJ
FormulaC27H46N8O6
IUPAC InChI Key
DYEBTRHVFXLWRS-VWCSCAALSA-N
IUPAC InChI
InChI=1S/C27H47N8O6/c1-9-15(6)22(27(41)31-16(7)23(28)37)35-26(40)21(14(4)5)34-25(39)20(13(2)3)33-24(38)19(32-17(8)36)10-18-11-29-12-30-18/h12-16,19-22,29H,9-11H2,1-8H3,(H2,28,37)(H,31,41)(H,32,36)(H,33,38)(H,34,39)(H,35,40)/t15-,16-,19-,20-,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=[N]=CNC1)NC(=O)C)C
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID1640286
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:03 (hh:mm:ss)

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