| CHEMBL109857_p0_t0 (10622) |
| Formula | C22H33N3O2S |
| MW | 403.58 |
| InChIKey | YOUXNTAIILPODE-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| 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 | 0 |
| XLogP3 | 0 |
| XLogP | 4.89 |
| logP | 3.9352 |
| PSA | 90.23 |
| MR | 124.324 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -48.86491 |
| PM7_Total_Energy_ev | -4473.44771 |
| PM7_Electronic_Energy_ev | -38841.79049 |
| PM7_Dipole_Debye | 6.34861 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.916 |
| PM7_LUMO_Energy_ev | -0.922 |
| PM7_COSMO_Area_square_ang | 444.83 |
| PM7_COSMO_Volue_cubic_ang | 519.89 |
| PM7_Electron_Affinity_ev | 0.922 |
| PM7_Ionization_Energy_ev | 8.916 |
| PM7_Energy_Gap_ev | 7.994 |
| PM7_Global_Hardness_ev | 3.997 |
| PM7_Global_Softness_ev | 0.2501876407305479 |
| PM7_Chemical_Potential_ev | -4.919 |
| PM7_Electronigativity_ev | 4.919 |
| PM7_Back_Donation_Energy_ev | -0.99925 |
| PM7_Electrophilicity_ev | 3.0268402551913933 |
| OPENEYE_Name | (5~{Z})-5-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methylene]-2-[2-(dimethylamino)ethylamino]thiazol-4-one |
| SMILES | c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C2C(=O)N=C(S2)NCCN(C)C |
| Canonical_SMILES | CN(CCNC1=NC(=O)/C(=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)/S1)C |
| InChI | 1/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/f/h23H |
| InChI_3D | 1S/C22H33N3O2S/c1-21(2,3)15-11-14(12-16(18(15)26)22(4,5)6)13-17-19(27)24-20(28-17)23-9-10-25(7)8/h11-13,26H,9-10H2,1-8H3,(H,23,24,27)/b17-13- |
| AuxInfo | 1/1/N:11,12,13,14,15,16,17,18,19,20,1,2,10,3,4,5,7,6,8,9,21,22,24,23,25,27,26,28/E:(1,2,3,4,5,6)(7,8)(11,12)(15,16)(21,22)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s3w7;;;;;;;;;;s19;s4s11s12s13;s5s14s15s16;s8d9;s9s19;s17s18s20;d8;s6;s7s9;s1;s2;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s27;/rC:-.7211,2.9059,0;-2.4181,2.5445,0;-1.466,2.2386,0;-.9305,3.8891,0;-2.6274,3.5277,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0402,4.3118,0;1.1179,5.7239,0;-.2942,5.8015,0;-3.9877,5.015,0;-4.5994,3.1108,0;-5.2457,4.3687,0;4.2821,-1.7286,0;5.4428,-.4429,0;3.0068,.5895,0;3.7491,-.0806,0;.373,5.0567,0;-4.2936,4.0629,0;1.0014,0,0;2.2646,1.2597,0;4.4913,-.7507,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;-.2458,2.7509,0;-2.789,2.2093,0;-1.6291,.9258,0;.6678,3.9782,0;1.4127,4.6454,0;1.3738,3.9394,0;1.4515,5.3515,0;.7843,6.0963,0;1.4903,6.0575,0;.0782,6.1352,0;-.6666,5.4679,0;-.6278,6.174,0;-3.5117,4.8621,0;-4.4638,5.1679,0;-3.8348,5.491,0;-5.0755,3.2637,0;-4.1234,2.9579,0;-4.7523,2.6348,0;-5.0927,4.8448,0;-5.3986,3.8927,0;-5.7217,4.5217,0;4.7711,-1.8332,0;3.7932,-1.624,0;4.1775,-2.2175,0;5.2889,.0328,0;5.5967,-.9187,0;5.9185,-.2891,0;3.3419,.9607,0;2.6718,.2184,0;3.414,-.4517,0;4.0841,.2905,0;2.3692,1.7486,0;-1.7216,5.5177,0; |
| Duplicates | CHEMBL109857_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109857_p0_t0.sdf |