Click table to toggle details.
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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | TAN7 |
Formula | 2C184C174 |
IUPAC InChI Key | PLTVPEZDKJOMLZ-DPLUGSLFSA-N |
IUPAC InChI | InChI=1S/2C184H98.2C174H90/c2*1-39(2)73-51(15)85-55(19)89-59(23)90-56(20)86-52(16)74(40(3)4)64-30-44(8)78-66-32-46(10)80-68-34-48(12)82-70-36-50(14)84-72-38-62-28-26-42(6)76-54(18)88-58(22)92-60(24)91-57(21)87-53(17)75-41(5)25-27-61-37-71-83-49(13)35-69-81-47(11)33-67-79-45(9)31-65-77-43(7)29-63(73)95-105(77)131-123-97(65)107(79)133-125-99(67)109(81)135-127-101(69)111(83)137-129-103(71)121(93(61)75)115(87)141-119(91)144-120(92)142-116(88)122(94(62)76)104(72)130-138-112(84)102(70)128-136-110(82)100(68)126-134-108(80)98(66)124-132-106(78)96(64)114(86)140-118(90)143-117(89)139(113(85)95)153(131)171-162(143)172(154(132)140)166-148(124)156(134)176-168-150(126)158(136)178-170-152(128)160(138)174-164(146(130)142)161(144)163(145(129)141)173-159(137)151(127)169(180(170)182(173)174)177-157(135)149(125)167(181(168)184(177)178)175-155(133)147(123)165(171)179(166)183(175)176;2*1-37-19-55-33-57-35-59-36-58-34-56-20-38(2)22-61-75-44(8)26-65-79-48(12)30-69-81-50(14)32-67-77-46(10)28-63-73-42(6)24-40(4)71-52(16)83-54(18)84-53(17)82-51(15)70-39(3)23-41(5)72-62-27-45(9)76-66-31-49(13)80-68-29-47(11)78-64-25-43(7)74-60(21-37)85(55)111-87(57)113-89(59)114-88(58)112(86(56)61)126-101(75)93(65)118-130-105(79)97(69)122-132-107(81)95(67)120-128-103(77)91(63)116-124(99(71)73)109(83)134-110(84)133-108(82)123(98(70)72)115-90(62)102(76)127-119-94(66)106(80)131-121-96(68)104(78)129-117-92(64)100(74)125(111)145-135(113)155-136(114)146(126)140(118)157-165-150(130)144(122)161-167-152(132)142(120)159-163-148(128)138(116)154(134)168-153(133)137(115)147(127)162(172(163)168)158-141(119)151(131)166(174(167)170(158)159)160-143(121)149(129)164(173(165)171(160)161)156(139(117)145)169(155)157/h2*25-31,33-36,39-40,103-104,117,124,128,145,168H,32,37-38H2,1-24H3;2*19-27,29-36,42,51,85-86,91,94,97,99-102,107,109,121,135,138,168H,28H2,1-18H3/t2*103-,104+,117+,124+,128+,145-,168+;2*42-,51+,85+,86-,91+,94-,97+,99+,100+,101-,102+,107-,109+,121-,135+,138+,168+/m0011/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1cc2c3c4c1c1cc(C)c5=C6Cc7ccc(c8c7c7[C@@H]6c6c9c5c1[C@@H]1c4c4c5c3c3c%10c2=C(C)Cc2c%10[C@H]%10c%11c3c3[C@@H]5c5c%12c4c4c1c9c1c9c4c4c%12c%12c%13c5c5c3c3c%11c%11c%14c%10c%10c2c(C)cc2c%10c%10c%14c%14c%15c%11c%11c3c3c5c5c%13c%13c%16c%12c%12c4c4c9c9c%17c1c6c1c7c(c8C)c(c6c1c%17c1c7[C@@H]9C8=c4c4c%12c(c%16c(cc%13c9c5c5c3c3c%11c%11[C@H]%15c(c(c%14c(c%10c(c2C(C)C)C)C)C)c(c2c%11c%10c3c(c5cc9C)c(C)cc%10c(c2C)C(C)C)C)C)cc(c4=C2[C@H]8c3c7c(c(c1c6C)C)c(c1c3c(C2)ccc1C)C)C)C)C.Cc1cc2c3c4c1c1cc(C)c5=C6Cc7ccc(c8c7c7[C@@H]6c6c9c5c1[C@@H]1c4c4c5c3c3c%10c2=C(C)Cc2c%10[C@H]%10c%11c3c3[C@@H]5c5c%12c4c4c1c9c1c9c4c4c%12c%12c%13c5c5c3c3c%11c%11c%14c%10c%10c2c(C)cc2c%10c%10c%14c%14c%15c%11c%11c3c3c5c5c%13c%13c%16c%12c%12c4c4c9c9c%17c1c6c1c7c(c8C)c(c6c1c%17c1c7[C@@H]9C8=c4c4c%12c(c%16c(cc%13c9c5c5c3c3c%11c%11[C@H]%15c(c(c%14c(c%10c(c2C(C)C)C)C)C)c(c2c%11c%10c3c(c5cc9C)c(C)cc%10c(c2C)C(C)C)C)C)cc(c4=C2[C@H]8c3c7c(c(c1c6C)C)c(c1c3c(C2)ccc1C)C)C)C)C.CC1=CC2=Cc3cc4cc5=CC6=CC(=CC7=C8[C@@H]9c%10c(c5c5c4c4c3c3[C@H]2C(=C1)C1=C(C)C=c2c%11[C@@H]1c3c1c4c3[C@@H]5c%10c4c5c3c3c1c%11c1c%10c2=C(C)C=C2[C@@H]%10c%10c%11c1c3c1c5c3c5c4c9c(C=C8C)c4c5c5[C@H]8c3c3c1c%11c1c9c%10[C@@H]%10C2=C(C)C=c2c%10c%10c9c9c%11c1c3c1c8c3c(c5cc4C)C(=CC4=C5[C@@H]8c%12c(c1c%11c1c%11c9c9c%10c%10c2=C(C)CC2=C%13[C@H](C)C=C(C%14=C(C%15=C(c%16c%17C%18=C([C@H]9C(=C([C@H]%13%14)[C@H]%15%18)[C@H]%102)[C@@H]%11c2c(c%121)c1c8c(C=C5C)c5c8c1c(c%172)c(c%16C)[C@H](c8c(cc5C)C)C)C)C)C)[C@@H]34)C)[C@@H]67)C.CC1=CC2=Cc3cc4cc5=CC6=CC(=CC7=C8[C@@H]9c%10c(c5c5c4c4c3c3[C@H]2C(=C1)C1=C(C)C=c2c%11[C@@H]1c3c1c4c3[C@@H]5c%10c4c5c3c3c1c%11c1c%10c2=C(C)C=C2[C@@H]%10c%10c%11c1c3c1c5c3c5c4c9c(C=C8C)c4c5c5[C@H]8c3c3c1c%11c1c9c%10[C@@H]%10C2=C(C)C=c2c%10c%10c9c9c%11c1c3c1c8c3c(c5cc4C)C(=CC4=C5[C@@H]8c%12c(c1c%11c1c%11c9c9c%10c%10c2=C(C)CC2=C%13[C@H](C)C=C(C%14=C(C%15=C(c%16c%17C%18=C([C@H]9C(=C([C@H]%13%14)[C@H]%15%18)[C@H]%102)[C@@H]%11c2c(c%121)c1c8c(C=C5C)c5c8c1c(c%172)c(c%16C)[C@H](c8c(cc5C)C)C)C)C)C)[C@@H]34)C)[C@@H]67)C |
Number of atoms | 716 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 607292 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.