| ChEBI16091_s0 (5387) |
| Formula | C25H44O |
| MW | 360.62 |
| InChIKey | KLGBTYNAYAZPFD-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 0 |
| Number_Bonds | 69 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.1 |
| logP | 7.9308 |
| PSA | 20.23 |
| MR | 121.555 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -91.01229 |
| PM7_Total_Energy_ev | -3960.70544 |
| PM7_Electronic_Energy_ev | -38423.12371 |
| PM7_Dipole_Debye | 2.18732 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.002 |
| PM7_LUMO_Energy_ev | 1.146 |
| PM7_COSMO_Area_square_ang | 422.09 |
| PM7_COSMO_Volue_cubic_ang | 568.48 |
| PM7_Electron_Affinity_ev | -1.146 |
| PM7_Ionization_Energy_ev | 9.002 |
| PM7_Energy_Gap_ev | 10.148 |
| PM7_Global_Hardness_ev | 5.074 |
| PM7_Global_Softness_ev | 0.1970831690973591 |
| PM7_Chemical_Potential_ev | -3.928 |
| PM7_Electronigativity_ev | 3.928 |
| PM7_Back_Donation_Energy_ev | -1.2685 |
| PM7_Electrophilicity_ev | 1.5204162396531335 |
| OPENEYE_Name | (3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-ol |
| SMILES | C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCO)C)C)C |
| Canonical_SMILES | OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C |
| InChI | 1/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3 |
| InChI_3D | 1S/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17-/t25-/m1/s1 |
| AuxInfo | 1/0/N:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,26/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s15;s7s16;s8s17;s18;;s23;s14s22s23;s24;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-6.866,7.4282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,6.0622,0;-7,5.1962,0;-6,6.9282,0;-7.5,4.3301,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7.116,6.9952,0;-6.616,7.8612,0;-7.299,7.6782,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,6.3122,0;-6.067,5.8122,0;-6.567,4.9462,0;-7.433,5.4462,0;-5.567,6.6782,0;-7.25,3.8971,0; |
| Duplicates | ChEBI16091_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16091_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16091_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16091_s0.sdf |