| CHEMBL106538 (6905) |
| Formula | C25H40O |
| MW | 356.59 |
| InChIKey | ZLFZRFFZFFSSEP-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 1 |
| Number_Bonds | 66 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 1 |
| 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 | 5.63 |
| logP | 7.8657 |
| PSA | 12.53 |
| MR | 118.928 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -26.64402 |
| PM7_Total_Energy_ev | -3904.64009 |
| PM7_Electronic_Energy_ev | -36788.67751 |
| PM7_Dipole_Debye | 2.10842 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.053 |
| PM7_LUMO_Energy_ev | 0.223 |
| PM7_COSMO_Area_square_ang | 411.33 |
| PM7_COSMO_Volue_cubic_ang | 561.43 |
| PM7_Electron_Affinity_ev | -0.223 |
| PM7_Ionization_Energy_ev | 9.053 |
| PM7_Energy_Gap_ev | 9.276 |
| PM7_Global_Hardness_ev | 4.638 |
| PM7_Global_Softness_ev | 0.21561017680034497 |
| PM7_Chemical_Potential_ev | -4.415 |
| PM7_Electronigativity_ev | 4.415 |
| PM7_Back_Donation_Energy_ev | -1.1595 |
| PM7_Electrophilicity_ev | 2.101361039241052 |
| OPENEYE_Name | (3~{S})-2,2-dimethyl-3-[(3~{E},7~{E},11~{E},15~{Z})-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane |
| SMILES | C=CC=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C |
| Canonical_SMILES | C=C/C=CCC/C(=C/CC/C=C(/CC/C=C(/CC[C@@H]1OC1(C)C)C)C)/C |
| InChI | 1/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3 |
| InChI_3D | 1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+/t24-/m0/s1 |
| AuxInfo | 1/0/N:1,13,14,15,16,17,2,3,4,18,19,20,21,22,5,6,23,7,24,25,8,9,10,11,12,26/E:(5,6)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;;;w5;w6;w7;;s11;s8;s9;s10;s12;s12;s4;s5;s6s19;s7;s8s18;s9s21;s10;s11s24;s11s12;s1;s1;s2;s3;s4;s5;s6;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:3.1685,-2.9934,0;2.2286,-2.652,0;1.463,-3.2954,0;1.6374,-4.2801,0;-1.5993,-5.8688,0;-2.1224,-2.9147,0;-3.5854,.3807,0;-.6594,-6.2101,0;-3.0623,-2.5734,0;-2.8198,1.024,0;;1,0,0;-.485,-7.1948,0;-3.8279,-3.2167,0;-2.9942,2.0087,0;2.6449,.5973,0;1.3033,-1.7235,0;.8718,-4.9234,0;-1.7737,-4.8841,0;-1.948,-3.8994,0;-3.411,-.604,0;.1062,-5.5667,0;-3.2367,-1.5887,0;-1.8799,.6827,0;-.9399,.3413,0;.5,.8682,0;3.5513,-2.6717,0;3.2557,-3.4857,0;2.1414,-2.1597,0;.9931,-3.1247,0;2.1074,-4.4507,0;-1.9821,-6.1904,0;-1.7396,-2.593,0;-4.0554,.5513,0;-.0866,-.4924,0;-.9773,-7.282,0;.0073,-7.1076,0;-.3978,-7.6871,0;-4.1496,-2.8339,0;-3.5062,-3.5995,0;-4.2107,-3.5384,0;-3.4865,1.9215,0;-2.5018,2.0959,0;-3.0814,2.501,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.5501,-4.5406,0;1.1935,-5.3062,0;-2.266,-4.9713,0;-1.2813,-4.7969,0;-2.4404,-3.9866,0;-1.4557,-3.8122,0;-2.9187,-.5168,0;-3.9034,-.6912,0;.4279,-5.9495,0;-.2154,-5.184,0;-3.729,-1.6759,0;-2.7443,-1.5015,0;-1.7092,1.1527,0;-2.0505,.2127,0;-1.1106,-.1286,0;-.7693,.8113,0; |
| Duplicates | CHEMBL106538;CHEMBL152460_s0;CHEMBL152597_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106538.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106538.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106538.sdf |