Molecule Type | heteromolecule |
Residue Name (RNME) | 1YL2 |
Formula | C114H30 |
IUPAC InChI Key | VFOWBIQKCXICNE-XZWNQXHVSA-N |
IUPAC InChI | InChI=1S/C114H40/c1-7-31-43-19-21-45-33-9-2-11-35-47-23-25-49-37-13-4-15-39-51-27-29-53-41-17-6-18-42-54-30-28-52-40-16-5-14-38-50-26-24-48-36-12-3-10-34-46-22-20-44-32(8-1)55(31)73-79-61(43)63(45)81-74(56(33)35)83-65(47)67(49)85-76(58(37)39)87-69(51)71(53)89-78(60(41)42)90-72(54)70(52)88-77(59(38)40)86-68(50)66(48)84-75(57(34)36)82-64(46)62(44)80(73)92-94(82)105-96(84)98(86)107-100(88)102(90)108-101(89)99(87)106-97(85)95(83)104-93(81)91(79)103(92)109-110(104)112(106)114(108)113(107)111(105)109/h1-10,13,16-17,19-30,92-93,107-108,110H,11-12,14-15,18H2/t92-,93-,107-,108-,110-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1c2c3c4c(CC=C3)c3c5c6c(cc3)c3c7c(CC=C3)c3c8c9c(cc3)c3c%10c(CC=C3)c3c%11c%12c(cc3)c3c%13c(CC=C3)c3c%14c%15c(cc3)c3c%16c(C=CC3)c3c%17c%18c(cc3)c3c%19c(ccc3)c(c3c2c2[C@H]%20c%21c%22[C@@H](c%18c%19c3%21)c3c%18c(c%15c%16c%173)c3c%14c%13c%12c%12[C@H]3C3=C%13C%14=c%15c(c(=C%20[C@H]%14c%22c%183)c5c42)c6c7c8c%15c2[C@H]%13c%12c%11c%10c92)c1 |
Number of atoms | 144 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320410 |
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 | 0:03:07 (hh:mm:ss) |
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