| CHEMBL103162 (3272) |
| Formula | C20H32N2O3 |
| MW | 348.48 |
| InChIKey | OARLMKKFYRMEGT-XBTAAFKLNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 1 |
| Number_Bonds | 57 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 11 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.03 |
| logP | 4.9515 |
| PSA | 67.43 |
| MR | 101.376 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -158.94077 |
| PM7_Total_Energy_ev | -4148.49235 |
| PM7_Electronic_Energy_ev | -35282.70191 |
| PM7_Dipole_Debye | 2.84058 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.63 |
| PM7_LUMO_Energy_ev | -0.125 |
| PM7_COSMO_Area_square_ang | 382.58 |
| PM7_COSMO_Volue_cubic_ang | 481.82 |
| PM7_Electron_Affinity_ev | 0.125 |
| PM7_Ionization_Energy_ev | 9.63 |
| PM7_Energy_Gap_ev | 9.505 |
| PM7_Global_Hardness_ev | 4.7525 |
| PM7_Global_Softness_ev | 0.21041557075223566 |
| PM7_Chemical_Potential_ev | -4.8775 |
| PM7_Electronigativity_ev | 4.8775 |
| PM7_Back_Donation_Energy_ev | -1.188125 |
| PM7_Electrophilicity_ev | 2.502893871646502 |
| OPENEYE_Name | benzyl ~{N}-[2-(decylamino)-2-oxo-ethyl]carbamate |
| SMILES | c1ccc(cc1)COC(=O)NCC(=O)NCCCCCCCCCC |
| Canonical_SMILES | CCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1 |
| InChI | 1/C20H32N2O3/c1-2-3-4-5-6-7-8-12-15-21-19(23)16-22-20(24)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)(H,22,24)/f/h21-22H |
| InChI_3D | 1S/C20H32N2O3/c1-2-3-4-5-6-7-8-12-15-21-19(23)16-22-20(24)25-17-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3,(H,21,23)(H,22,24) |
| AuxInfo | 1/1/N:9,12,13,14,15,16,17,18,1,2,3,19,4,5,20,11,10,6,7,8,21,22,23,24,25/E:(10,11)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s9;s12;s13;s14;s15;s16;s17;s18;s19;s7s20;s8s11;d7;d8;s8s10;s1;s2;s3;s4;s5;s9;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;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;.866,4.5104,0;12.1244,11.0104,0;0,3.0104,0;1.732,6.0104,0;11.2583,10.5104,0;10.3923,10.0104,0;9.5263,9.5104,0;8.6603,9.0104,0;7.7942,8.5104,0;6.9282,8.0104,0;6.0622,7.5104,0;5.1962,7.0104,0;4.3301,6.5104,0;3.4641,6.0104,0;.866,5.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.3744,10.5774,0;11.8744,11.4434,0;12.5574,11.2604,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;11.0083,10.9434,0;11.5083,10.0774,0;10.1423,10.4434,0;10.6423,9.5774,0;9.2763,9.9434,0;9.7763,9.0774,0;8.4103,9.4434,0;8.9103,8.5774,0;7.5442,8.9434,0;8.0442,8.0774,0;6.6782,8.4434,0;7.1782,7.5774,0;5.8122,7.9434,0;6.3122,7.0774,0;4.9462,7.4434,0;5.4462,6.5774,0;4.0801,6.9434,0;4.5801,6.0774,0;3.4641,5.5104,0;.433,5.7604,0; |
| Duplicates | CHEMBL103162 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103162.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103162.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103162.sdf |