B27H18N27 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IWPD
FormulaB27H18N27
IUPAC InChI Key
HZHYUEYURGBQFP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/B27H18N27/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/h1-9,28-36H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N1B2N3B4N5B6N7B(NB8NBN9BN%10BNB%11NB%12N%13B%14N%11B%10N%10B9N8B7N7B%10N%14B8N9B%13N(BN%10BNB(N(B3N8B57)B9%10)N2)BN%12)NBN6BN4B1
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID327252
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:02:53 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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