C225H352O75 | 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.
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Data

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

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AYWX
FormulaC225H352O75
IUPAC InChI Key
NZRSINIIKMWKAW-AXIGHDFTSA-N
IUPAC InChI
InChI=1S/C225H352O75/c1-51-152(76-77-226)178(229)79-128(27)277-203(254)104-154(53-3)180(231)81-130(29)279-205(256)106-156(55-5)182(233)83-132(31)281-207(258)108-158(57-7)184(235)85-134(33)283-209(260)110-160(59-9)186(237)87-136(35)285-211(262)112-162(61-11)188(239)89-138(37)287-213(264)114-164(63-13)190(241)91-140(39)289-215(266)116-166(65-15)192(243)93-142(41)291-217(268)118-168(67-17)194(245)95-144(43)293-219(270)120-170(69-19)196(247)97-146(45)295-221(272)122-172(71-21)198(249)99-148(47)297-223(274)124-174(73-23)200(251)101-150(49)299-225(276)126-176(75-25)201(252)102-151(50)300-224(275)125-175(74-24)199(250)100-149(48)298-222(273)123-173(72-22)197(248)98-147(46)296-220(271)121-171(70-20)195(246)96-145(44)294-218(269)119-169(68-18)193(244)94-143(42)292-216(267)117-167(66-16)191(242)92-141(40)290-214(265)115-165(64-14)189(240)90-139(38)288-212(263)113-163(62-12)187(238)88-137(36)286-210(261)111-161(60-10)185(236)86-135(34)284-208(259)109-159(58-8)183(234)84-133(32)282-206(257)107-157(56-6)181(232)82-131(30)280-204(255)105-155(54-4)179(230)80-129(28)278-202(253)103-153(52-2)177(228)78-127(26)227/h77,127-176,227H,51-76,78-126H2,1-50H3/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,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+,174+,175+,176+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CC[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](OC(=O)C[C@H](C(=O)C[C@@H](O)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC)C)CC
Number of atoms652
Net Charge0
Forcefieldmultiple
Molecule ID1402024
Visibility Public
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