B40H29N40O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TEOG
FormulaB40H29N40O9
IUPAC InChI Key
YBARVNUVHCBNEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/B40H29N40O9/c81-32-50-10-54-13-45-5-56-18-47-7-55-15-41-1-51-14-49-9-60(32)38(87)67(14)27-63-22-53-3-43-17-59-8-48-19-57-4-44-11-52-2-42-16-58-6-46-12(53)66-26(63)76(38)31-72(32)23(54)74-24-62(21(52)69(16)40(74,89)80(31)36(58,66)85)25-64(11)35(57,84)78-29(75(25)34(56,83)65(13)24)70(18)33(55,82)77-28-61(15)20(51)73(27)39(88,68(17)22)79(28)37(59,86)71(19)30(77)78/h1-10,41-50,81-89H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[B@@]12N3BNB4N2B2N5B6N1B1N7B3NBN3[B@]7(O)N7B8N1[B@]1(N6B6N9B5N5[B@]%10(N2B2N4BN[B@@]4(N2B2N%10[B@@]%10(N(B5NB9)BNB5N%10B9N2[B@]2(N4BNB4N%10BNB3N3B7N7[B@]%11(N8B(N1BN6)NBN%11B1N6[B@]7(N(B%103)B(N24)N9B6N5BN1)O)O)O)O)O)O)O
Number of atoms118
Net Charge-9
Forcefieldmultiple
Molecule ID365356
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:18:38 (hh:mm:ss)

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