C27H36B10N3O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GFEV
FormulaC27H36B10N3O9
IUPAC InChI Key
ACZCLNXGDPQAMG-PMACEKPBSA-N
IUPAC InChI
InChI=1S/C27H39B10N3O9/c41-21(42)14-49-18-10-4-15(5-11-18)13-20(24(46)47)40-26(48)39-19(23(44)45)3-1-2-12-38-22(43)16-6-8-17(9-7-16)27-32-29-28-25-30-31(25)35(30)36(32)37-33(27)34(27)37/h4-11,19-20,25,28-37H,1-3,12-14H2,(H,38,43)(H,41,42)(H,44,45)(H,46,47)(H2,39,40,48)/t19-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)COc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)[C@@]12[B@H]3[B@@H]1[B@H]3[B@@H]1[B@H]2BB[C@H]2[B@@H]3[B@H]2[B@H]13
Number of atoms85
Net Charge-3
Forcefieldmultiple
Molecule ID458980
Visibility Public
Molecule Tags

Format

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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 Time4:16:17 (hh:mm:ss)

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