| ChEBI27634_t0 (7735) |
| Formula | C27H46O |
| MW | 386.66 |
| InChIKey | OJFSRAVBTAGBIM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 74 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 5 |
| Number_Bonds | 78 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 9 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.66 |
| logP | 7.6291 |
| PSA | 12.53 |
| MR | 121.936 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -98.44565 |
| PM7_Total_Energy_ev | -4233.9519 |
| PM7_Electronic_Energy_ev | -43803.05851 |
| PM7_Dipole_Debye | 1.84726 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.836 |
| PM7_LUMO_Energy_ev | 2.517 |
| PM7_COSMO_Area_square_ang | 426.11 |
| PM7_COSMO_Volue_cubic_ang | 543.29 |
| PM7_Electron_Affinity_ev | -2.517 |
| PM7_Ionization_Energy_ev | 9.836 |
| PM7_Energy_Gap_ev | 12.353 |
| PM7_Global_Hardness_ev | 6.1765 |
| PM7_Global_Softness_ev | 0.1619039909333765 |
| PM7_Chemical_Potential_ev | -3.6595 |
| PM7_Electronigativity_ev | 3.6595 |
| PM7_Back_Donation_Energy_ev | -1.544125 |
| PM7_Electrophilicity_ev | 1.08410428640816 |
| OPENEYE_Name | (1~{S},2~{R},7~{R},9~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecane |
| SMILES | C1CCC23C(O2)CC4C5CCC(C5(CCC4C3(C1)C)C)C(C)CCCC(C)C |
| Canonical_SMILES | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CCCC3)O2)C)C |
| InChI | 1/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3 |
| InChI_3D | 1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 |
| AuxInfo | 1/0/N:21,22,20,18,19,1,2,23,25,24,5,3,4,6,8,7,9,27,26,12,13,10,11,14,15,16,17,28/E:(1,2)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1;s4;s2;;s3;s4;s9s10s11;s5;s9;s7s10s13;s6s11;s8s14s16;s15;s16;;;;;s23;s23;s13s20s24;s21s22s25;s14s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.5,-.866,0;4.6691,-2.4752,0;3,0,0;5.5827,-2.0685,0;1,0,0;4,0,0;0,-1.7321,0;2.5,-2.5981,0;4,-1.7321,0;2.5,-.866,0;3,-1.7321,0;5.4781,-1.0739,0;1.5,-2.5981,0;4.5,-.866,0;1.5,-.866,0;1,-1.7321,0;3.5,-.866,0;.5,-.866,0;5.7656,1.661,0;9.7437,1.2429,0;10.6337,.1438,0;7.6501,.4574,0;6.6556,.5619,0;8.6446,.3529,0;5.6611,.6665,0;9.6392,.2484,0;.5,-2.5981,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;4.9191,-2.9082,0;4.2646,-2.7691,0;2.5302,.171,0;3.0868,.4924,0;6.0717,-1.9645,0;5.7372,-2.544,0;.9132,.4924,0;1.4698,.171,0;3.9132,.4924,0;4.4698,.171,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.9698,-2.7691,0;2.4132,-3.0905,0;3.7966,-2.1888,0;2.25,-.433,0;2.5,-1.7321,0;5.9781,-1.0739,0;1.5,-3.0981,0;3.5,-1.366,0;3.5,-.366,0;3,-.866,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;5.2683,1.7133,0;6.2629,1.6087,0;5.8179,2.1583,0;9.2464,1.2951,0;10.2409,1.1906,0;9.796,1.7401,0;10.5814,-.3534,0;10.6859,.6411,0;11.1309,.0916,0;7.7024,.9547,0;7.5979,-.0398,0;6.6033,.0647,0;6.7079,1.0592,0;8.6969,.8502,0;8.5924,-.1444,0;5.1638,.7187,0;9.5869,-.2489,0; |
| Duplicates | ChEBI27634_t0;ChEBI27634_t1;ChEBI28033_t0;ChEBI28033_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27634_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27634_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27634_t0.sdf |