B27H22N27 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)62FO
FormulaB27H22N27
IUPAC InChI Key
ZHNRYTWOVVFHTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/B27H22N27/c1-28-10-34-11-30-3-39-8-40-5-32-14-36-15-33-6-42-9-41-4-31-13-35-12-29-2-38-7-37(1)16-43(10)22-44(11)18(39)50-20(40)47(14)24-48(15)21(42)51-19(41)46(13)23-45(12)17(38)49(16)25-52(22)26(50)54(24)27(51)53(23)25/h1-9,28-36,43,45,50-51H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
B1NB2NB3NBN4B5N3B3[N@H]2B2N1BN1BNB6[N@H]7B1N2B1N3B2[N@@H]5B3N(B4)BNB4N3B3N2B2N1B7N1B(N6)NBN5B1[N@@H]2B1N3B(N4)NBN1B5
Number of atoms76
Net Charge4
Forcefieldmultiple
Molecule ID335272
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:

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Data

Current Processing StateCompleted
Total Processing Time0:10:38 (hh:mm:ss)

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Calculated Solvation Free Energy

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