| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4MTF |
| Formula | C264H104 |
| IUPAC InChI Key | NUYDWWNUKABDRF-PRDAJJGTSA-N |
| IUPAC InChI | InChI=1S/C264H132/c1-9-101-10-2-97(1)257-178-89-81-163-141-46-38-118-119-39-47-142-164-82-90-179-173-80-79-172(178)224-225(173)231-140-59-69-156-147-51-41-130-124-28-27-123-129-40-50-146(155-68-58-139(140)230(224)242(155)257)232(247(163)257)216(129)212(141)203(118)198(123)199(124)204(119)213(142)217(130)233(147)248(164)258(179,243(156)231)98-5-13-103(14-6-98)263-183-93-85-166-144-48-36-115-107-18-20-113-127-65-77-171-182-96-88-175(183)256-239-154-61-73-159(253(239)263)149-53-43-131-120-24-21-105-110-30-33-135-138-57-71-162(154)246(229(138)223(171)210(127)207(135)193(110)190(113)185(107)187(105)195(120)200(115)214(144)219(131)235(149)250(166)263)262(182,256)102-11-3-100(4-12-102)260-180-91-83-165-143-45-35-117-111-31-34-133-136-55-67-157-152-66-78-174(180)226-237-151-60-72-158(244(237)260)148-52-42-128-122-26-23-114-125-63-75-169-177-92-84-168(151)252(238(152)226)259(177,241(157)227(136)221(169)208(125)205(133)194(111)191(114)197(122)202(117)211(143)218(128)234(148)249(165)260)99-7-15-104(16-8-99)264-184-94-86-167-145-49-37-116-108-17-19-112-126-64-76-170-181-95-87-176(184)255-240-153-62-74-160(254(240)264)150-54-44-132-121-25-22-106-109-29-32-134-137-56-70-161(153)245(261(101,181)255)228(137)222(170)209(126)206(134)192(109)189(112)186(108)188(106)196(121)201(116)215(145)220(132)236(150)251(167)264/h1-96,153,155,157-158,160-164,166,176-184,186-187,189,195,200,209-210,220,241-242,244-248,250,254H/t153-,155-,157-,158+,160+,161+,162-,163+,164-,166+,176-,177-,178-,179+,180+,181+,182-,183-,184+,186+,187-,189+,195-,200+,209+,210-,220+,241+,242+,244-,245-,246+,247+,248-,250+,254-,257-,258+,259-,260+,261+,262-,263+,264-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1cc2c3c4c1c1ccc5c6c1c1c4c4c7c3c3[C@H]8[C@@H]2C=C[C@@H]2[C@@]98c8ccc(cc8)[C@]8%10[C@@H]%11C=C[C@@H]%12C8=C8[C@@H]%13[C@@H]%14[C@H]%10C%10=C(C=C%14)c%14c%15[C@@H]%16C%10=C%11C=CC%16=C%10C=CC%11=c%16ccc%17c%18C=C[C@H]%12[C@@]%12([C@H]8[C@H](C=C%13)c8c(c%18%12)[C@H]%12c%17c%16c%13c%16[C@@H]%11[C@@H]%10c%15c(cc%14)c%16ccc%13c%12cc8)c8ccc(cc8)[C@@]8%10[C@H]%11C=Cc%12c8c8c%13c%14c%12C=C[C@H]%12[C@@H]%14[C@@]%14(c%15ccc([C@]%16%17C%18=C%19[C@H]%20[C@@]%21(c%22ccc([C@@]%23%24[C@H]%25[C@H]5C=C[C@@H]%23c5ccc2c2c%23[C@H]9[C@H](c3cc7)C=Cc%23c3c(c52)c%24c(c2c%25c6c(c1cc4)cc2)cc3)cc%22)c1c2ccc(c%181)[C@H]1[C@@H]%17c3c4c([C@@H]%16C=C%19)ccc5[C@H]4c4c(c3C=C1)ccc1=C3[C@@H]6[C@H]7[C@@H]9C%16=c%17c([C@H]%21[C@H](C=C%20)C%16=CC=C9c9ccc5c(c69)c41)c2ccc%17=C7C=C3)cc%15)[C@H]1c%13ccc8[C@H]2[C@@H]%10c3c4c%11ccc5c4c4c(c3C=C2)ccc2c4c3c5ccc4c5c6c(c%14c(C=C1)c1ccc2c(c61)c34)c%12cc5 |
| Number of atoms | 368 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 369673 |
| 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 | 16:24:15 (hh:mm:ss) |
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