| ChEBI187489 (101911) |
| Formula | C26H45NO2 |
| MW | 403.65 |
| InChIKey | OSHWPCDXHKYMLM-LELJVTLKNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 74 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 73 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 14 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.32 |
| logP | 7.0478 |
| PSA | 49.33 |
| MR | 129.104 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -112.22393 |
| PM7_Total_Energy_ev | -4578.06732 |
| PM7_Electronic_Energy_ev | -45609.44981 |
| PM7_Dipole_Debye | 2.29045 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.643 |
| PM7_LUMO_Energy_ev | 0.86 |
| PM7_COSMO_Area_square_ang | 452.24 |
| PM7_COSMO_Volue_cubic_ang | 602.6 |
| PM7_Electron_Affinity_ev | -0.86 |
| PM7_Ionization_Energy_ev | 9.643 |
| PM7_Energy_Gap_ev | 10.503 |
| PM7_Global_Hardness_ev | 5.2515 |
| PM7_Global_Softness_ev | 0.19042178425211845 |
| PM7_Chemical_Potential_ev | -4.3915 |
| PM7_Electronigativity_ev | 4.3915 |
| PM7_Back_Donation_Energy_ev | -1.312875 |
| PM7_Electrophilicity_ev | 1.8361679758164333 |
| OPENEYE_Name | (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)-16,16-dimethyl-docosa-5,8,11,14-tetraenamide |
| SMILES | C(=CCC=CCCCC(=O)NCCO)CC=CCC=CC(C)(C)CCCCCC |
| Canonical_SMILES | CCCCCCC(/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCO)(C)C |
| InChI | 1/C26H45NO2/c1-4-5-6-18-21-26(2,3)22-19-16-14-12-10-8-7-9-11-13-15-17-20-25(29)27-23-24-28/h7-8,11-14,19,22,28H,4-6,9-10,15-18,20-21,23-24H2,1-3H3,(H,27,29)/f/h27H |
| InChI_3D | 1S/C26H45NO2/c1-4-5-6-18-21-26(2,3)22-19-16-14-12-10-8-7-9-11-13-15-17-20-25(29)27-23-24-28/h7-8,11-14,19,22,28H,4-6,9-10,15-18,20-21,23-24H2,1-3H3,(H,27,29)/b8-7-,13-11-,14-12-,22-19- |
| AuxInfo | 1/1/N:10,11,12,18,20,21,3,1,14,13,5,2,7,4,16,15,19,22,6,17,23,8,24,25,9,26,27,29,28/E:(2,3)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s9;s10;s16s17;s18;s20;s21;s22;;s24;s8s11s12s23;s9s24;d9;s25;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;9,3.4641,0;3,2.4641,0;3,4.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;1.5,-6.0622,0;8,3.4641,0;1,-5.1962,0;7,3.4641,0;6,3.4641,0;5,3.4641,0;4,3.4641,0;3.5,-7.7942,0;4,-8.6603,0;3,3.4641,0;3,-6.9282,0;1.5,-7.7942,0;4.5,-9.5263,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;9,3.9641,0;9,2.9641,0;9.5,3.4641,0;2.5,2.4641,0;3.5,2.4641,0;3,1.9641,0;3.5,4.4641,0;2.5,4.4641,0;3,4.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;8,2.9641,0;8,3.9641,0;1.433,-4.9462,0;.567,-5.4462,0;7,2.9641,0;7,3.9641,0;6,3.9641,0;6,2.9641,0;5,3.9641,0;5,2.9641,0;4,3.9641,0;4,2.9641,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-8.4103,0;3.567,-8.9103,0;3.25,-6.4952,0;5,-9.5263,0; |
| Duplicates | ChEBI187489 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187489.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187489.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187489.sdf |