C496H498 | MD Topology | NMR | X-Ray

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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) 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 StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BU3L
FormulaC496H498
IUPAC InChI Key
XKCYGYANHRQHTB-LIQHOKMVSA-N
IUPAC InChI
InChI=1S/C496H498/c1-374(376-190-66-3-67-191-376)314-438(378-194-70-5-71-195-378)316-440(380-198-74-7-75-199-380)318-442(382-202-78-9-79-203-382)320-444(384-206-82-11-83-207-384)322-446(386-210-86-13-87-211-386)324-448(388-214-90-15-91-215-388)326-450(390-218-94-17-95-219-390)328-452(392-222-98-19-99-223-392)330-454(394-226-102-21-103-227-394)332-456(396-230-106-23-107-231-396)334-458(398-234-110-25-111-235-398)336-460(400-238-114-27-115-239-400)338-462(402-242-118-29-119-243-402)340-464(404-246-122-31-123-247-404)342-466(406-250-126-33-127-251-406)344-468(408-254-130-35-131-255-408)346-470(410-258-134-37-135-259-410)348-472(412-262-138-39-139-263-412)350-474(414-266-142-41-143-267-414)352-476(416-270-146-43-147-271-416)354-478(418-274-150-45-151-275-418)356-480(420-278-154-47-155-279-420)358-482(422-282-158-49-159-283-422)360-484(424-286-162-51-163-287-424)362-486(426-290-166-53-167-291-426)364-488(428-294-170-55-171-295-428)366-490(430-298-174-57-175-299-430)368-492(432-302-178-59-17
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](c1ccccc1)CCc1ccccc1
Number of atoms994
Net Charge0
Forcefieldmultiple
Molecule ID327020
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)