C31H37BN3O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RW1N
FormulaC31H37BN3O11
IUPAC InChI Key
KBUSXBSDXYTNRE-ZEQRLZLVSA-N
IUPAC InChI
InChI=1S/C31H40BN3O11/c1-30(2)31(3,4)46-32(45-30)21-12-10-20(11-13-21)26(38)33-16-6-5-7-23(27(39)40)34-29(43)35-24(28(41)42)17-19-8-14-22(15-9-19)44-18-25(36)37/h8-15,23-24H,5-7,16-18H2,1-4H3,(H,33,38)(H,36,37)(H,39,40)(H,41,42)(H2,34,35,43)/t23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OCC(=O)O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Number of atoms83
Net Charge-3
Forcefieldmultiple
Molecule ID429890
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 Time0:18:17 (hh:mm:ss)

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