| ChEBI6004 (2622) |
| Formula | C22H28O7 |
| MW | 404.46 |
| InChIKey | QKDLQFSLLCQTOH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 60 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 7 |
| ONatoms | 7 |
| HB_Donor | 1 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.01 |
| logP | 1.6088 |
| PSA | 106.97 |
| MR | 102.29 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -267.6398 |
| PM7_Total_Energy_ev | -5146.87706 |
| PM7_Electronic_Energy_ev | -48497.07677 |
| PM7_Dipole_Debye | 6.5088 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.786 |
| PM7_LUMO_Energy_ev | -0.429 |
| PM7_COSMO_Area_square_ang | 363.68 |
| PM7_COSMO_Volue_cubic_ang | 479.22 |
| PM7_Electron_Affinity_ev | 0.429 |
| PM7_Ionization_Energy_ev | 9.786 |
| PM7_Energy_Gap_ev | 9.357 |
| PM7_Global_Hardness_ev | 4.6785 |
| PM7_Global_Softness_ev | 0.21374372127818744 |
| PM7_Chemical_Potential_ev | -5.1075 |
| PM7_Electronigativity_ev | 5.1075 |
| PM7_Back_Donation_Energy_ev | -1.169625 |
| PM7_Electrophilicity_ev | 2.7879188041038794 |
| OPENEYE_Name | [(1~{S},4~{S},8~{R},9~{S},10~{S},11~{S},13~{S})-8-formyl-11-hydroxy-7,7-dimethyl-14-methylene-2,15-dioxo-3-oxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-9-yl]methyl acetate |
| SMILES | C1(=C)C(=O)C23C(=O)OC4CCC(C(C4(C2C(CC1C3)O)COC(=O)C)C=O)(C)C |
| Canonical_SMILES | O=C[C@@H]1C(C)(C)CC[C@H]2[C@@]1(COC(=O)C)[C@@H]1[C@@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C |
| InChI | 1/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3 |
| InChI_3D | 1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1 |
| AuxInfo | 1/0/N:4,19,20,21,7,8,9,10,5,22,1,6,11,15,12,14,13,2,3,18,16,17,25,26,28,23,24,29,27/E:(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;;;s7;;;s1s9s10;s5;;s7;s9s13;s2s3s10s13;s12s13s14;s8s12;s6;s18;s18;s17;d2;d3;d5;d6;s3s14;s15;s6s22;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-3.0338,1.7642,0;-4.2926,4.58,0;-.17,2.7517,0;-2.2433,.8978,0;-1.0179,.0049,0;;-1.5199,4.3728,0;-1.9252,3.4445,0;-2.5255,4.3728,0;.0042,1.767,0;-1.5199,2.6351,0;-1.5226,.8832,0;-1.0199,3.5012,0;-2.531,2.6351,0;-1.0115,1.7642,0;.511,.8811,0;-3.1091,.3975,0;1.8553,2.0016,0;1.8486,-.2473,0;-.5112,.8983,0;-4.3028,2.4443,0;-4.0338,1.7656,0;.5958,3.3949,0;-2.2436,1.8978,0;-2.531,.8878,0;.3227,4.6236,0;-1.3771,.3981,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.6399,2.9225,0;-.933,-.4878,0;-1.4883,-.1647,0;.4693,-.1724,0;-.0887,-.4921,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;.4743,1.9372,0;-1.7689,2.2015,0;-1.7712,1.317,0;-.6372,3.1795,0;-3.3593,.8304,0;-2.859,-.0355,0;-3.542,.1473,0;1.5351,2.3856,0;2.1754,1.6175,0;2.2394,2.3217,0;2.171,.1349,0;2.2308,-.5697,0;1.5262,-.6295,0;-.0783,1.1485,0;-.2611,.4654,0;.2368,5.1162,0; |
| Duplicates | ChEBI6004 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6004.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6004.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6004.sdf |