| Molecule Type | heteromolecule |
| Residue Name (RNME) | L20I |
| Formula | C280 |
| IUPAC InChI Key | GKLRYBFTIACXSD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C280H28/c1-2-30-32-5-6-34-36-9-10-38-40-13-14-42-41-12-11-39-37-8-7-35-33-4-3-31-29(1)57-58(30)86-88-60(32)62(34)90-92-64(36)66(38)94-96-68(40)70(42)98-97-69(41)67(39)95-93-65(37)63(35)91-89-61(33)59(31)87-85(57)113-114(86)142-144-116(88)118(90)146-148-120(92)122(94)150-152-124(96)126(98)154-153-125(97)123(95)151-149-121(93)119(91)147-145-117(89)115(87)143-141(113)169-170(142)198-200-172(144)174(146)202-204-176(148)178(150)206-209-180(152)182(154)213-210-181(153)179(151)207-205-177(149)175(147)203-201-173(145)171(143)199-197(169)225-226(198)254-257-228(200)230(202)261-265-233(204)237(206)269-273-241(209)245(213)277-274-242(210)238(207)270-266-234(205)231(203)262-258-229(201)227(199)255-253(225)256-232-208-183-155-127-99-71-43-15-16-45-46-19-20-49-50-23-24-53-54-27-28-56-55-26-25-52-51-22-21-48-47-18-17-44(43)73-74(47)103-104-77(48)78(51)107-108-81(52)82(55)111-112-84(56)83(54)110-109-80(53)79(50)106-105-76(49)75(46)102-101(72(45)71)128(127)157-158-131(102)132(105)161-162-135(106)136(109)165-166-139(110)140(112)168-167-138(111)137(108)164-163-134(107)133(104)160-159-130(103)129(100(73)99)156(155)185-186(159)215-216-189(160)190(163)219-220-193(164)194(167)223-224-196(168)195(166)222-221-192(165)191(162)218-217-188(161)187(158)214-212(184(157)183)235(232)260(255)264(258)240(214)243(217)268(262)272(266)247(218)248(221)276(270)279(274)251(222)252(224)280(277)278(273)250(223)249(220)275(269)271(265)246(219)244(216)267(261)263(257)239(215)236(211(185)208)259(254)256/h1-28H |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [CH-2]1=[CH-2][C-]2=[C-]3[CH-2]=[CH-2][C-]4=[C-]5[CH-2]=[CH-2][C-]6=[C-]7[CH-2]=[CH-2][C-]8=[C-]9[CH-2]=[CH-2][C-]%10=[C-]%11[CH-2]=[CH-2][C-]%12=[C-]%13[CH-2]=[CH-2][C-]%14[C-]1[C-]1=[C-]2[C-]2=[C-]%15[C-]3=[C-]4[C-]3=[C-]4[C-]5=[C-]6[C-]5=[C-]6[C-]7=[C-]8[C-]7=[C-]8[C-]9=[C-]%10[C-]9=[C-]%10[C-]%11=[C-]%12[C-]%11=[C-]%12[C-]%13=[C-]%14[C-]%13=[C-]1[C-]1=[C-]2[C-]2=[C-]%14[C-]%15=[C-]3[C-]3=[C-]%15[C-]4=[C-]5[C-]4=[C-]5[C-]6=[C-]7[C-]6=[C-]7[C-]8=[C-]9[C-]8=[C-]9[C-]%10=[C-]%11[C-]%10=[C-]%11[C-]%12=[C-]%13[C-]%12=[C-]1[C-]1=[C-]2[C-]2=[C-]%13[C-]%14=[C-]3[C-]3=[C-]%14[C-]%15=[C-]4[C-]4=[C-]%15[C-]5=[C-]6[C-]5=[C-]6[C-]7=[C-]8[C-]7=[C-]8[C-]9=[C-]%10[C-]9=[C-]%10[C-]%11=[C-]%12[C-]%11=[C-]1[C-]1=[C-]2[C-]2=[C-]%12[C-]%13=[C-]3[C-]3=[C-]%13[C-]%14=[C-]4[C-]4=[C-]%14[C-]%15=[C-]5[C-]5=[C-]%15[C-]6=[C-]7[C-]6=[C-]7[C-]8=[C-]9[C-]8=[C-]9[C-]%10=[C-]%11[C-]%10=[C-]1[C-]1=[C-]2[C-]2=[C-]%11[C-]%12=[C-]3[C-]3=[C-]%12[C-]%13=[C-]4[C-]4=[C-]%13[C-]%14=[C-]5[C-]5=[C-]%14[C-]%15=[C-]6[C-]6=[C-]%15[C-]7=[C-]8[C-]7=[C-]8[C-]9=[C-]%10[C-]9=[C-]1[C-]1=[C-]2[C-]2=[C-]%10[C-]%11=[C-]3[C-]3=[C-]%11[C-]%12=[C-]4[C-]4=[C-]%12[C-]%13=[C-]5[C-]5=[C-]%13[C-]%14=[C-]6[C-]6=[C-]%14[C-]%15=[C-]7[C-]7=[C-]%15[C-]8=[C-]9[C-]8=[C-]1[C-]1=[C-]2[C-]2=[C-]9[C-]%10=[C-]3[C-]3=[C-]%10[C-]%11=[C-]4[C-]4=[C-]%11[C-]%12=[C-]5[C-]5=[C-]%12[C-]%13=[C-]6[C-]6=[C-]%13[C-]%14=[C-]7[C-]7=[C-]%14[C-]%15=[C-]8[C-]8=[C-]1[C-]1=[C-]2[C-]2=[C-]%15[C-]9=[C-]3[C-]3=[C-]9[C-]%10=[C-]4[C-]4=[C-]%10[C-]%11=[C-]5[C-]5=[C-]%11[C-]%12=[C-]6[C-]6=[C-]%12[C-]%13=[C-]7[C-]7=[C-]%13[C-]%14=[C-]8[C-]8=[C-]1[C-]1=[C-]2[CH-2]=[CH-2][C-]%15=[C-]3[CH-2]=[CH-2][C-]9=[C-]4[CH-2]=[CH-2][C-]%10=[C-]5[CH-2]=[CH-2][C-]%11=[C-]6[CH-2]=[CH-2][C-]%12=[C-]7[CH-2]=[CH-2][C-]%13=[C-]8[CH-2]=[CH-2]1 |
| Number of atoms | 280 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 719479 |
| Visibility | Public |
| Molecule Tags |
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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 | |||||
| Current Processing State | Completed |
| Total Processing Time | 14:32:25 (hh:mm:ss) |
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