| ChEBI177599 (93861) |
| Formula | C22H39NO |
| MW | 333.56 |
| InChIKey | PCWWIOUZYOPZHT-MPIMZMORNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 62 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 17 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.05 |
| logP | 6.739 |
| PSA | 29.1 |
| MR | 109.448 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -81.53578 |
| PM7_Total_Energy_ev | -3711.16303 |
| PM7_Electronic_Energy_ev | -32231.73058 |
| PM7_Dipole_Debye | 3.4608 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.262 |
| PM7_LUMO_Energy_ev | -0.318 |
| PM7_COSMO_Area_square_ang | 419.98 |
| PM7_COSMO_Volue_cubic_ang | 513.87 |
| PM7_Electron_Affinity_ev | 0.318 |
| PM7_Ionization_Energy_ev | 9.262 |
| PM7_Energy_Gap_ev | 8.944 |
| PM7_Global_Hardness_ev | 4.472 |
| PM7_Global_Softness_ev | 0.22361359570661896 |
| PM7_Chemical_Potential_ev | -4.79 |
| PM7_Electronigativity_ev | 4.79 |
| PM7_Back_Donation_Energy_ev | -1.118 |
| PM7_Electrophilicity_ev | 2.565306350626118 |
| OPENEYE_Name | (2~{E},4~{E},12~{E})-~{N}-isobutyloctadeca-2,4,12-trienamide |
| SMILES | C(=CC(=O)NCC(C)C)C=CCCCCCCC=CCCCCC |
| Canonical_SMILES | CCCCC/C=C/CCCCCC/C=C/C=C/C(=O)NCC(C)C |
| InChI | 1/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/f/h23H |
| InChI_3D | 1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8+,17-16+,19-18+ |
| AuxInfo | 1/1/N:8,9,10,14,18,16,12,5,6,13,17,20,19,15,11,4,3,1,2,21,22,7,23,24/E:(2,3)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;w5;s2;;;;s4;s5;s6;s8;s11;s12;s13;s14s16;s15;s17s19;;s9s10s21;s7s21;d7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-3,8.6603,0;-3.5,7.7942,0;0,-1.7321,0;-5.5,12.9904,0;2.866,-2.9641,0;2.5,-4.3301,0;-.5,2.5981,0;-3.5,9.5263,0;-3,6.9282,0;-5,12.1244,0;-1,3.4641,0;-4,10.3923,0;-2.5,6.0622,0;-4.5,11.2583,0;-1.5,4.3301,0;-2,5.1962,0;1.5,-2.5981,0;2,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-2.5,8.6603,0;-4,7.7942,0;-5.933,12.7404,0;-5.067,13.2404,0;-5.75,13.4234,0;2.616,-2.5311,0;3.116,-3.3971,0;3.299,-2.7141,0;2.933,-4.0801,0;2.067,-4.5801,0;2.75,-4.7631,0;-.933,2.3481,0;-.067,2.8481,0;-3.933,9.2763,0;-3.067,9.7763,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.567,12.3744,0;-5.433,11.8744,0;-1.433,3.2141,0;-.567,3.7141,0;-4.433,10.1423,0;-3.567,10.6423,0;-2.067,6.3122,0;-2.933,5.8122,0;-4.067,11.5083,0;-4.933,11.0083,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,5.4462,0;-2.433,4.9462,0;1.067,-2.8481,0;1.933,-2.3481,0;1.567,-3.7141,0;1.25,-1.299,0; |
| Duplicates | ChEBI177599;ChEBI185102 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177599.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177599.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177599.sdf |