| CHEMBL111090_s0_p0 (12034) |
| Formula | C20H30Cl2N4O3 |
| MW | 445.39 |
| InChIKey | SJVFSIQHUZNKAD-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.01 |
| logP | 3.4073 |
| PSA | 87.47 |
| MR | 125.989 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -73.63183 |
| PM7_Total_Energy_ev | -5024.33666 |
| PM7_Electronic_Energy_ev | -42356.65315 |
| PM7_Dipole_Debye | 4.7334 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.636 |
| PM7_LUMO_Energy_ev | -0.911 |
| PM7_COSMO_Area_square_ang | 452.48 |
| PM7_COSMO_Volue_cubic_ang | 533.08 |
| PM7_Electron_Affinity_ev | 0.911 |
| PM7_Ionization_Energy_ev | 8.636 |
| PM7_Energy_Gap_ev | 7.725 |
| PM7_Global_Hardness_ev | 3.8625 |
| PM7_Global_Softness_ev | 0.2588996763754045 |
| PM7_Chemical_Potential_ev | -4.7735 |
| PM7_Electronigativity_ev | 4.7735 |
| PM7_Back_Donation_Energy_ev | -0.965625 |
| PM7_Electrophilicity_ev | 2.949683139158576 |
| OPENEYE_Name | (2~{R})-1-(~{tert}-butylamino)-3-[(~{E})-1-[3,5-dichloro-4-[(1~{R})-1-(4,5-dihydro-1~{H}-imidazol-2-yl)ethoxy]phenyl]ethylideneamino]oxy-propan-2-ol |
| SMILES | c1c(cc(c(c1Cl)OC(C2=NCCN2)C)Cl)C(=NOCC(CNC(C)(C)C)O)C |
| Canonical_SMILES | O[C@H](CNC(C)(C)C)CO/N=C(/c1cc(Cl)c(c(c1)Cl)O[C@@H](C1=NCCN1)C)C |
| InChI | 1/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/f/h23H |
| InChI_3D | 1S/C20H30Cl2N4O3/c1-12(26-28-11-15(27)10-25-20(3,4)5)14-8-16(21)18(17(22)9-14)29-13(2)19-23-6-7-24-19/h8-9,13,15,25,27H,6-7,10-11H2,1-5H3,(H,23,24)/b26-12+/t13-,15-/m1/s1 |
| AuxInfo | 1/1/N:11,12,13,14,15,9,10,1,2,16,17,8,18,3,19,5,6,4,7,20,28,29,21,23,24,22,25,27,26/E:(3,4,5)(6,7)(8,9)(16,17)(21,22)(23,24)/F:11,12,13,14,15,10,9,1,2,16,17,8,18,3,19,5,6,4,7,20,28,29,23,21,24,22,25,27,26/E:(3,4,5)(8,9)(16,17)(21,22)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;;s9;s8;;;;;;;s7s12;s16s17;s13s14s15;d7s9;w8;s7s10;s16s20;s19;s4s18;s17s22;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s23;s24;s25;/rC:2.9849,4.6512,0;4.2761,3.4922,0;3.964,4.4477,0;2.6269,2.9534,0;2.3148,3.9089,0;3.6092,2.7402,0;1.3131,.9519,0;4.6308,5.1929,0;;-.3065,.9519,0;4.3189,6.143,0;2.5723,.3082,0;11.5252,6.404,0;11.6036,4.9919,0;10.1132,6.3256,0;9.2128,5.1185,0;7.2552,5.5283,0;2.2646,1.2597,0;8.234,5.3234,0;10.8584,5.6588,0;1.0014,0,0;5.6096,4.988,0;.5007,1.5426,0;10.1916,4.9136,0;8.0291,4.3446,0;1.9568,2.2111,0;6.2764,5.7332,0;1.3366,4.1166,0;3.9198,1.7896,0;2.8296,5.1265,0;4.7657,3.3905,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.7939,6.299,0;3.8438,5.987,0;4.1629,6.618,0;3.0481,.4621,0;2.0966,.1543,0;2.7262,-.1675,0;11.8978,6.0706,0;11.1526,6.7374,0;11.8587,6.7766,0;11.937,5.3645,0;11.2702,4.6193,0;11.9762,4.6585,0;9.7798,5.953,0;10.4466,6.6982,0;9.7406,6.659,0;9.3152,5.6079,0;9.1103,4.6291,0;7.1528,5.0389,0;7.3577,6.0177,0;2.7403,1.4135,0;8.3364,5.8128,0;.4999,2.0426,0;10.3475,4.4385,0;8.4017,4.0112,0; |
| Duplicates | CHEMBL111090_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111090_s0_p0.sdf |