C342H364NO2S3 | 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) 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.

Angles
Dihedrals

Data

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

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QF7K
FormulaC342H364NO2S3
IUPAC InChI Key
NHINYRLDSIRXIW-HJUOOMKCSA-N
IUPAC InChI
InChI=1S/C342H375NO2S3/c1-8-9-220-347-348(6)260-339(299-214-132-54-133-215-299)258-337(297-210-128-52-129-211-297)256-335(295-206-124-50-125-207-295)254-333(293-202-120-48-121-203-293)252-331(291-198-116-46-117-199-291)250-329(289-194-112-44-113-195-289)248-327(287-190-108-42-109-191-287)246-325(285-186-104-40-105-187-285)244-323(283-182-100-38-101-183-283)242-321(281-178-96-36-97-179-281)240-319(279-174-92-34-93-175-279)238-317(277-170-88-32-89-171-277)236-315(275-166-84-30-85-167-275)234-313(273-162-80-28-81-163-273)232-311(271-158-76-26-77-159-271)230-309(269-154-72-24-73-155-269)228-307(267-150-68-22-69-151-267)226-305(265-146-64-20-65-147-265)224-303(263-142-60-18-61-143-263)222-301(261-138-56-16-57-139-261)221-302(262-140-58-17-59-141-262)223-304(264-144-62-19-63-145-264)225-306(266-148-66-21-67-149-266)227-308(268-152-70-23-71-153-268)229-310(270-156-74-25-75-157-270)231-312(272-160-78-27-79-161-272)233-314(274-164-82-29-83-165-274)235-316(276-168-86-31-87-169-276)237-318(278-172-90-33-91-173-278)239-320(280-176-94-35-95-177-280)241-322(282-180-98-37-99-181-282)243-324(284-184-102-39-103-185-284)245-326(286-188-106-41-107-189-286)247-328(288-192-110-43-111-193-288)249-330(290-196-114-45-115-197-290)251-332(292-200-118-47-119-201-292)253-334(294-204-122-49-123-205-294)255-336(296-208-126-51-127-209-296)257-338(298-212-130-53-131-213-298)259-340(300-216-134-55-135-217-300)349(7)341(346)345(5)344-219-137-15-13-11-10-12-14-136-218-343-342(2,3)4/h16-135,138-217,301-341,349H,8-15,136-137,218-260,343H2,1-7,346H3/t301-,302-,303-,304+,305-,306-,307+,308+,309-,310-,311+,312?,313?,314-,315+,316+,317-,318-,319+,320+,321?,322-,323+,324+,325-,326-,327+,328+,329-,330-,331+,332+,333?,334-,335?,336+,337?,338-,339?,340+,341?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCS[S@](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)CC([H@](C([O](OCCCCCCCCCC[NH2+]C(C)(C)C)C)S)(C)[H])c1ccccc1)C
Number of atoms712
Net Charge1
Forcefieldmultiple
Molecule ID569289
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

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Experimental Solvation Free Energies (0-0 of 0)