| ChEBI181615_s0 (97098) |
| Formula | C22H32O6 |
| MW | 392.49 |
| InChIKey | XMWOVKVFIVCVPN-HXTKINSTNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 61 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.57 |
| logP | 3.2893 |
| PSA | 100.9 |
| MR | 106.591 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -261.5454 |
| PM7_Total_Energy_ev | -4906.47196 |
| PM7_Electronic_Energy_ev | -44452.57602 |
| PM7_Dipole_Debye | 4.38996 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.032 |
| PM7_LUMO_Energy_ev | -0.505 |
| PM7_COSMO_Area_square_ang | 387.05 |
| PM7_COSMO_Volue_cubic_ang | 504.19 |
| PM7_Electron_Affinity_ev | 0.505 |
| PM7_Ionization_Energy_ev | 10.032 |
| PM7_Energy_Gap_ev | 9.527 |
| PM7_Global_Hardness_ev | 4.7635 |
| PM7_Global_Softness_ev | 0.20992967355935763 |
| PM7_Chemical_Potential_ev | -5.2685 |
| PM7_Electronigativity_ev | 5.2685 |
| PM7_Back_Donation_Energy_ev | -1.190875 |
| PM7_Electrophilicity_ev | 2.9135186574997376 |
| OPENEYE_Name | (~{E})-5-[(1~{R},4~{R},4~{a}~{R},8~{a}~{S})-2-formyl-4-hydroxy-5,5,8~{a}-trimethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-3-(acetoxymethyl)pent-2-enoic acid |
| SMILES | C1=C(C(C2(CCCC(C2C1O)(C)C)C)CCC(=CC(=O)O)COC(=O)C)C=O |
| Canonical_SMILES | O=CC1=C[C@@H](O)[C@H]2[C@@]([C@H]1CC/C(=CC(=O)O)/COC(=O)C)(C)CCCC2(C)C |
| InChI | 1/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/f/h26H |
| InChI_3D | 1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+/t17-,18+,20+,22-/m0/s1 |
| AuxInfo | 1/1/N:16,18,19,17,8,20,22,10,9,4,1,3,21,7,5,2,12,11,6,13,15,14,23,25,27,24,26,28/E:(2,3)(26,27)/F:16,18,19,17,8,20,22,10,9,4,1,3,21,7,5,2,12,11,6,13,15,14,23,25,27,26,24,28/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s4;;;s8;s8;s1;s2;s11;s9s12s13;s10s13;s7;s14;s15;s15;s5;s5;s12s20;d3;d6;d7;s6;s11;s7s21;s1;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:0,1.0057,0;;-.8653,-.5012,0;2.9311,-4.313,0;3.2744,-3.3738,0;3.5728,-5.0799,0;5.5878,-2.09,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,1.5135,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;6.5728,-1.9177,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;2.6327,-2.6069,0;4.2594,-3.2015,0;1.9909,-1.8399,0;-1.732,-.0025,0;4.5579,-4.9076,0;4.9461,-1.3231,0;3.2295,-6.0192,0;.2236,2.2783,0;5.2445,-3.0292,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4386,-4.3992,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;1.19,1.8959,0;.5468,-.8811,0;2.1697,.7573,0;6.659,-2.4102,0;6.4867,-1.4252,0;7.0654,-1.8315,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;2.2492,-2.9277,0;3.0161,-2.286,0;4.1733,-2.709,0;4.3456,-3.694,0;2.3744,-1.5191,0;1.6075,-2.1608,0;3.5504,-6.4026,0;.3937,2.7485,0; |
| Duplicates | ChEBI181615_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181615_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181615_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181615_s0.sdf |