C201H338N10O70S50 | 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 (ωB97X/6-31G*) DFT (ωB97X/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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Dihedrals

Data

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

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4V2I
FormulaC201H338N10O70S50
IUPAC InChI Key
WWJLBJRRZHWLQX-SWSGDXAISA-N
IUPAC InChI
InChI=1S/C201H378N10O70S50/c1-70-282(30)242-289(37,77-8)260-311(59,261-290(38,78-9)243-282)173-186(178-113-143-204(144-114-178)131-101-163-324(218,219)220)196(316(64)270-295(43,83-14)248-285(33,73-4)249-296(44,84-15)271-316)192(182-121-151-208(152-122-182)135-105-167-328(230,231)232)200(194(184-125-155-210(156-126-184)137-107-169-330(236,237)238)198(318(66)274-299(47,87-18)252-287(35,75-6)253-300(48,88-19)275-318)190(180-117-147-206(148-118-180)133-103-165-326(224,225)226)188(171-176-109-139-202(140-110-176)129-99-161-322(212,213)214)314(62)266-291(39,79-10)244-283(31,71-2)245-292(40,80-11)267-314)320(68)278-303(51,91-22)256-309(57,257-304(52,92-23)279-320)159-97-98-160-310(58)258-305(53,93-24)280-321(69,281-306(54,94-25)259-310)201(193(183-123-153-209(154-124-183)136-106-168-329(233,234)235)197(317(65)272-297(45,85-16)250-286(34,74-5)251-298(46,86-17)273-317)187(179-115-145-205(146-116-179)132-102-164-325(221,222)223)174-312(60)262-307(55,95-26)264-313(61,175(28)29)265-308(56,96-27)263-312)195(185-127-157-211(158-128-185)138-108-170-331(239,240)241)199(319(67)276-301(49,89-20)254-288(36,76-7)255-302(50,90-21)277-319)191(181-119-149-207(150-120-181)134-104-166-327(227,228)229)189(172-177-111-141-203(142-112-177)130-100-162-323(215,216)217)315(63)268-293(41,81-12)246-284(32,72-3)247-294(42,82-13)269-315/h70-96,109-128,139-158,176-201,212-241H,1-28,97-108,129-138,159-174H2,29-69H3/t186-,187-,188+,189+,190-,191-,192+,193+,194-,195-,196-,197-,198+,199+,200-,201-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[S@]1(C)O[S@@](C)(O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@@H]([C@@H]([C@@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@@H]([C@@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)CCCC[S@]1(C)O[S@@](C)(C=C)O[S@@](O[S@@](O1)(C)C=C)(C)[C@H]([C@H]([C@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@H]([C@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)C[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]([C@@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@H]([C@@H]1C=CN(C=C1)CCCS(O)(O)O)C[S@]1(C)O[S@@](C)(C=C)O[S@@](O[S@@](O1)(C)C=C)(C)C(=C)C)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]([C@@H]([S@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@H]([C@@H]1C=CN(C=C1)CCCS(O)(O)O)C[S@@]1(C)O[S@](C)(C=C)O[S@](O[S@](O1)(C)C=C)(C)C=C)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)[C@@H]1C=CN(C=C1)CCCS(O)(O)O)C[C@@H]1C=CN(C=C1)CCCS(O)(O)O
Number of atoms669
Net Charge0
Forcefieldmultiple
Molecule ID2051257
Visibility Public
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