| ChEBI191854 (105594) |
| Formula | C22H36ClNO |
| MW | 365.99 |
| InChIKey | SCJNCDSAIRBRIA-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 0 |
| Number_Bonds | 60 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 19 |
| 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 | 5.92 |
| logP | 6.878 |
| PSA | 29.1 |
| MR | 113.77 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -65.89347 |
| PM7_Total_Energy_ev | -3936.76247 |
| PM7_Electronic_Energy_ev | -35858.22512 |
| PM7_Dipole_Debye | 2.86684 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.427 |
| PM7_LUMO_Energy_ev | 0.737 |
| PM7_COSMO_Area_square_ang | 388.39 |
| PM7_COSMO_Volue_cubic_ang | 529.36 |
| PM7_Electron_Affinity_ev | -0.737 |
| PM7_Ionization_Energy_ev | 9.427 |
| PM7_Energy_Gap_ev | 10.164 |
| PM7_Global_Hardness_ev | 5.082 |
| PM7_Global_Softness_ev | 0.19677292404565133 |
| PM7_Chemical_Potential_ev | -4.345 |
| PM7_Electronigativity_ev | 4.345 |
| PM7_Back_Donation_Energy_ev | -1.2705 |
| PM7_Electrophilicity_ev | 1.8574404761904761 |
| OPENEYE_Name | (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-chloroethyl)icosa-5,8,11,14-tetraenamide |
| SMILES | C(=CCC=CCCCC(=O)NCCCl)CC=CCC=CCCCCC |
| Canonical_SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCCl |
| InChI | 1/C22H36ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/f/h24H |
| InChI_3D | 1S/C22H36ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15- |
| AuxInfo | 1/1/N:10,17,20,19,15,8,6,13,4,2,11,1,3,12,5,7,14,18,16,22,21,9,25,23,24/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s14s16;s15;s17s19;;s21;s9s21;d9;s22;s1;s2;s3;s4;s5;s6;s7;s8;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;s22;s23;/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;7,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;3.5,-7.7942,0;4,-8.6603,0;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;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.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;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;3.067,-8.0442,0;3.933,-7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;3.25,-6.4952,0; |
| Duplicates | ChEBI191854 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191854.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191854.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191854.sdf |