| CHEMBL5190952 (2533214) |
| Formula | C22H43NO |
| MW | 337.59 |
| InChIKey | IGMVPEZUHXMHJR-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 67 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 66 |
| Rotat_Bonds | 18 |
| 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 | 7.54 |
| logP | 7.187 |
| PSA | 29.1 |
| MR | 110.396 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -129.79798 |
| PM7_Total_Energy_ev | -3766.44618 |
| PM7_Electronic_Energy_ev | -35587.48312 |
| PM7_Dipole_Debye | 3.42379 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.566 |
| PM7_LUMO_Energy_ev | 1.18 |
| PM7_COSMO_Area_square_ang | 390.62 |
| PM7_COSMO_Volue_cubic_ang | 533.47 |
| PM7_Electron_Affinity_ev | -1.18 |
| PM7_Ionization_Energy_ev | 9.566 |
| PM7_Energy_Gap_ev | 10.746 |
| PM7_Global_Hardness_ev | 5.373 |
| PM7_Global_Softness_ev | 0.18611576400521124 |
| PM7_Chemical_Potential_ev | -4.193 |
| PM7_Electronigativity_ev | 4.193 |
| PM7_Back_Donation_Energy_ev | -1.34325 |
| PM7_Electrophilicity_ev | 1.636073794900428 |
| OPENEYE_Name | (~{Z})-~{N}-isobutyloctadec-9-enamide |
| SMILES | C(=CCCCCCCCC)CCCCCCCC(=O)NCC(C)C |
| Canonical_SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NCC(C)C |
| InChI | 1/C22H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3,(H,23,24)/f/h23H |
| InChI_3D | 1S/C22H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3,(H,23,24)/b12-11- |
| AuxInfo | 1/1/N:4,5,6,10,14,18,20,16,12,8,2,1,7,11,15,19,17,13,9,21,22,3,23,24/E:(2,3)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16s18;;s5s6s21;s3s21;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;-4,6.9282,0;-8.5,-.866,0;-6.866,8.1603,0;-6.5,9.5263,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6,8.6603,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-6.616,7.7272,0;-7.116,8.5933,0;-7.299,7.9103,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.75,9.9593,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-5.567,8.9103,0;-5.25,6.4952,0; |
| Duplicates | CHEMBL5190952 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190952.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190952.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190952.sdf |