Molecule Type | heteromolecule |
Residue Name (RNME) | CTTW |
Formula | C144 |
IUPAC InChI Key | GSOOPRICMXAZJK-NRJMUFJOSA-N |
IUPAC InChI | InChI=1S/C144H48/c1-2-26-28-5-6-30-32-9-10-34-37-13-11-35-33-8-7-31-29-4-3-27-25(1)49-50(26)74-76-52(28)54(30)78-80-56(32)58(34)85-89-65(37)62(35)86-82-57(33)55(31)79-77-53(29)51(27)75-73(49)97-98(74)122-125-100(76)102(78)129-133-105(80)109(85)137-141-119-94-71-46-23-24-48-47-22-21-44-43-18-17-40-39-14-12-36-38-15-16-41-42-19-20-45(46)68-67(42)90-88-63(41)61(38)83-81-59(36)60(39)84-87-64(40)66(43)91-92-69(44)70(47)95-96(72(48)71)120(119)144-142(137)117(89)114(86)140-134-106(82)103(79)130-126-101(77)99(75)123-121(97)124(127(122)108(83)110(88)131(125)135(129)113(90)115(93(68)94)138(133)141)104(81)107(84)128(123)132(126)111(87)112(91)136(130)139(134)116(92)118(95)143(140)144/h1-48H/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2c3ccc4c5c3c3c6c2c2c1c1ccc7c8c1c1c2c2c6c6c9c3c3c5c5c%10c4ccc4c%10c%10c%11c5c5c3c3c9c9c%12c6c6c2c2c1c1c8c8c%13c7ccc7c%13c%13c%14c8c8c1c1c2c2c6c6c%12c%12c%15c9c9c3c3c5c5c%11c%11c%16c%10c%10c4ccc7c%10c%13c%16c4c%14c7c8c8c1c1c2c2c6c6c%12ccc%15c%10c9c9c3c3c5c5c%11c4c4c7c7c8c8c1c(c2cc6)ccc8c1c7c2c4c5c4c3c(c9cc%10)ccc4c2cc1 |
Number of atoms | 144 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363453 |
Visibility | Public |
Molecule Tags |
Generating ...
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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 | 1:00:20 (hh:mm:ss) |
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