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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 | Template |
| Total Processing Time | NA (hh:mm:ss) |
| Molecule Type | heteromolecule |
| Residue Name (RNME) | V2E6 |
| Formula | 5C109H68N12O3Zn |
| IUPAC InChI Key | BYXUUWJDIFHKFP-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/5C109H80N12O3.10Zn/c5*1-122-107-49-41-76(62-88(107)84-67-101(93-22-6-14-54-112-93)119-102(68-84)94-23-7-15-55-113-94)33-32-73-28-30-74(31-29-73)38-46-81-60-79(35-34-77-42-50-108(123-2)89(63-77)85-69-103(95-24-8-16-56-114-95)120-104(70-85)96-25-9-17-57-115-96)61-82(47-39-78-43-51-109(124-3)90(64-78)86-71-105(97-26-10-18-58-116-97)121-106(72-86)98-27-11-19-59-117-98)87(81)48-40-75-36-44-80(45-37-75)83-65-99(91-20-4-12-52-110-91)118-100(66-83)92-21-5-13-53-111-92;;;;;;;;;;/h5*12-31,36-37,41-45,49-72,83-86H,4-11H2,1-3H3;;;;;;;;;;/q5*-12;10*+6 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccc2cc1[C@H]1C=C3C4=CCC=CN4[Zn]456(N3C(=C1)C1=CCC=CN41)N1C=CCC=C1C1=C[C@@H](C=C(N61)C1=CCC=CN51)c1ccc(cc1)C#Cc1c3C#Cc4ccc(c(c4)[C@H]4C=C5C6=CCC=CN6[Zn]678(N5C(=C4)C4=CCC=CN64)N4C=CCC=C4C4=C[C@H](C=C(N84)C4=CCC=CN74)c4ccc(cc4)C#Cc4c5C#Cc6ccc(c(c6)[C@@H]6C=C7C8=CCC=CN8[Zn]89%10(N7C(=C6)C6=CCC=CN86)N6C=CCC=C6C6=C[C@@H](C=C(N%106)C6=CCC=CN96)c6ccc(C#Cc7c8C#Cc9cc([C@@H]%10C=C%11N%12[Zn]%13%14(N%15C(=C[C@@H](c%16ccc(C#Cc%17c%18C#Cc%19cc([C@H]%20C=C%21N%22[Zn]%23%24(N%25C(=C[C@H](c%26ccc(C#Cc%27c(C#C2)cc2C#Cc%28ccc(c(c%28)[C@H]%28C=C%29C%30=CCC=CN%30[Zn]%30%31%32(N%29C(=C%28)C%28=CCC=CN%30%28)N%28C(=C[C@H](C=C%28C%28=CCC=CN%32%28)c%28cc(C#Cc%29ccc(C#Cc1cc(c3)C#Cc1ccc(c(c1)[C@H]1C=C3C%30=CCC=CN%30[Zn]%30%32%33(N3C(=C1)C1=CCC=CN%301)N1C(=C[C@@H](C=C1C1=CCC=CN%331)c1cc(C#Cc3ccc(C#Cc4cc(c5)C#Cc4ccc(c(c4)[C@@H]4C=C5C%30=CCC=CN%30[Zn]%30%33%34(N5C(=C4)C4=CCC=CN%304)N4C(=C[C@H](C=C4C4=CCC=CN%334)c4cc(C#Cc5ccc(C#Cc7cc(c8)C#Cc7cc([C@@H]8C=C%30N%33[Zn]%35%36(N%37C(=C[C@@H](c%38cc(C#Cc%39ccc(C#Cc%17cc(c%18)C#Cc%17cc([C@@H]%18C=C%40N%41[Zn]%42%43(N%44C(=C[C@H](c%45cc(C#Cc%46ccc(C#Cc%27c2)cc%46)ccc%45OC)C=C%44C2=CCC=CN%432)C2=CCC=CN%422)(N2C=CCC=C%402)N2C=CCC=C2C%41=C%18)c(OC)cc%17)cc%39)ccc%38OC)C=C%37C2=CCC=CN%362)C2=CCC=CN%352)(N2C=CCC=C2C%33=C8)N2C=CCC=C%302)c(OC)cc7)cc5)ccc4OC)C2=CCC=CN%342)OC)cc3)ccc1OC)C1=CCC=CN%321)OC)cc%29)ccc%28OC)C1=CCC=CN%311)OC)cc%26)C=C%25C1=CCC=CN%241)C1=CCC=CN%231)(N1C=CCC=C%211)N1C=CCC=C1C%22=C%20)c(OC)cc%19)cc%16)C=C%15C1=CCC=CN%141)C1=CCC=CN%131)(N1C=CCC=C1C%12=C%10)N1C=CCC=C%111)c(OC)cc9)cc6)OC)OC |
| Number of atoms | 970 |
| Net Charge | 20 |
| Forcefield | multiple |
| Molecule ID | 1640320 |
| Visibility | Public |
| Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
