| ChEBI190548 (104495) |
| Formula | C24H33ClN2O2 |
| MW | 416.99 |
| InChIKey | VJBWNWHIBDSGSK-LELJVTLKNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 63 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.53 |
| logP | 6.9691 |
| PSA | 64.35 |
| MR | 124.336 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -85.29496 |
| PM7_Total_Energy_ev | -4624.01982 |
| PM7_Electronic_Energy_ev | -40956.93183 |
| PM7_Dipole_Debye | 5.84662 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.635 |
| PM7_LUMO_Energy_ev | -0.293 |
| PM7_COSMO_Area_square_ang | 444.47 |
| PM7_COSMO_Volue_cubic_ang | 536.12 |
| PM7_Electron_Affinity_ev | 0.293 |
| PM7_Ionization_Energy_ev | 8.635 |
| PM7_Energy_Gap_ev | 8.342 |
| PM7_Global_Hardness_ev | 4.171 |
| PM7_Global_Softness_ev | 0.2397506593143131 |
| PM7_Chemical_Potential_ev | -4.464 |
| PM7_Electronigativity_ev | 4.464 |
| PM7_Back_Donation_Energy_ev | -1.04275 |
| PM7_Electrophilicity_ev | 2.388791177175737 |
| OPENEYE_Name | ~{N}-(3-amino-4-chloro-phenyl)-2-[2,4-bis(1,1-dimethylpropyl)phenoxy]acetamide |
| SMILES | c1cc(c(cc1C(C)(C)CC)C(C)(C)CC)OCC(=O)Nc2ccc(c(c2)N)Cl |
| Canonical_SMILES | CCC(c1cc(ccc1OCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C |
| InChI | 1/C24H33ClN2O2/c1-7-23(3,4)16-9-12-21(18(13-16)24(5,6)8-2)29-15-22(28)27-17-10-11-19(25)20(26)14-17/h9-14H,7-8,15,26H2,1-6H3,(H,27,28)/f/h27H |
| InChI_3D | 1S/C24H33ClN2O2/c1-7-23(3,4)16-9-12-21(18(13-16)24(5,6)8-2)29-15-22(28)27-17-10-11-19(25)20(26)14-17/h9-14H,7-8,15,26H2,1-6H3,(H,27,28) |
| AuxInfo | 1/1/N:14,15,16,17,18,19,21,22,1,2,4,3,5,6,20,7,9,8,12,10,11,13,23,24,29,25,26,27,28/E:(3,4)(5,6)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s6;s3d8;s4d10;;;;;;;;s13;s14;s15;s7s16s17s21;s8s18s19s22;s10;s9s13;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;/rC:-.8675,.4975,0;-3.4612,5.0104,0;-.8675,1.5027,0;-4.3317,5.513,0;.8675,.4975,0;-4.3287,3.5079,0;;.8675,1.5027,0;-3.4641,4.0104,0;-5.1992,4.0105,0;0,2.0104,0;-5.2052,5.0156,0;-1.7321,4.0104,0;-2,-1,0;2.7299,.2651,0;1,-1,0;0,-2,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,3.5104,0;-1,-1,0;2.2324,1.1326,0;0,-1,0;1.735,2.0001,0;-6.0638,3.5079,0;-2.5981,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;-6.0712,5.5156,0;-1.3001,.2469,0;-3.0278,5.2598,0;-1.3012,1.7514,0;-4.3303,6.013,0;1.3001,.2469,0;-4.328,3.0079,0;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;3.1636,.5139,0;2.2961,.0164,0;2.9786,-.1686,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.616,3.9434,0;-1.116,3.0774,0;-1,-.5,0;-1,-1.5,0;1.7987,.8839,0;2.6662,1.3814,0;-6.4975,3.7566,0;-6.0623,3.0079,0;-2.5981,3.0104,0; |
| Duplicates | ChEBI190548 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190548.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190548.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190548.sdf |