C196H311N36O51S5 | 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)3SCT
FormulaC196H311N36O51S5
IUPAC InChI Key
IBYRUORSMWHSJH-DPGKDNDISA-N
IUPAC InChI
InChI=1S/C196H418N36O51S5/c1-31-221(32-2)90-103-272-175(245)186(19,20)127-188(22,176(246)280-117-115-269-113-111-267-101-98-229-125-157(215-219-229)282-151-77-75-139-120-143(285(255,256)257)122-154(287(261,262)263)162(139)165(151)217-213-141-64-49-47-50-65-141)129-190(24,178(248)274-105-92-223(35-5)36-6)131-192(26,180(250)276-107-94-225(39-9)40-10)133-194(28,182(252)278-109-96-227(43-13)44-14)134-195(29,183(253)279-110-97-228(45-15)46-16)136-196(30,184(254)281-118-116-270-114-112-268-102-99-230-126-158(216-220-230)283-152-78-76-140-121-144(286(258,259)260)123-155(288(264,265)266)163(140)166(152)218-214-142-66-51-48-52-67-142)135-193(27,181(251)277-108-95-226(41-11)42-12)132-191(25,179(249)275-106-93-224(37-7)38-8)130-189(23,177(247)273-104-91-222(33-3)34-4)128-187(21,137-201)81-79-161(235)271-100-87-205-156(202)74-63-119-284-153-124-160(234)232(173(153)242)89-80-159(233)231-88-62-73-150(231)172(241)211-147(70-55-59-84-199)169(238)208-145(68-53-57-82-197)167(236)207-146(69-54-58-83-198)168(237)210-149(72-61-86-206-185(203)204)170(239)209-148(71-56-60-85-200)171(240)212-164(138(17)18)174(243)244/h138-185,205-220,233-266H,31-137,197-204H2,1-30H3/t139-,140+,143-,144+,145-,146-,147-,148-,149-,150+,151+,152+,153+,154+,155-,156-,157+,158+,159+,160+,161-,162+,163-,164-,165-,166-,167+,168+,169+,170+,171+,172-,173-,175+,176+,177-,178-,179-,180-,181-,182-,183-,184+,187+,188+,189-,190+,191-,192+,193-,194+,195+,196-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H]([C@H](N[C@H]([C@H](N[C@H]([C@H](N[C@H]([C@H](N[C@H]([C@H](N[C@H](C(O)O)C(C)C)O)CCCCN)O)CCCNC(N)N)O)CCCCN)O)CCCCN)O)N[C@H]([C@H]1CCCN1[C@@H](CCN1[C@H](O)C[C@H]([C@@H]1O)SCCC[C@H](NCCO[C@@H](CC[C@](C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@@H](OCCOCCOCCN1NN[C@@H](C1)O[C@@H]1CC[C@H]2[C@H]([C@H]1NNC1CCCCC1)[C@H](C[C@@H](C2)S(O)(O)O)S(O)(O)O)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@H](OCCN(CC)CC)O)(C[C@]([C@@H](OCCOCCOCCN1NN[C@@H](C1)O[C@@H]1CC[C@@H]2[C@@H]([C@H]1NNC1CCCCC1)[C@@H](C[C@H](C2)S(O)(O)O)S(O)(O)O)O)(CC([C@@H](OCCN(CC)CC)O)(C)C)C)C)C)C)C)C)C)C)C)(CN)C)O)N)O)O
Number of atoms599
Net Charge1
Forcefieldmultiple
Molecule ID2051287
Visibility Public
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