CHEMBL5199565 (2542543) |
Formula | C32H29ClFN3O5 |
MW | 590.05 |
InChIKey | FWFYLCZASISOAF-QQYWGXKINA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 71 |
Number_Heavy_Atoms | 42 |
Number_Rings | 5 |
Number_Bonds | 75 |
Rotat_Bonds | 11 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.52 |
logP | 7.3406 |
PSA | 100.13 |
MR | 161.597 |
ABS | 0.17 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -153.74345 |
PM7_Total_Energy_ev | -7088.93449 |
PM7_Electronic_Energy_ev | -65610.15448 |
PM7_Dipole_Debye | 3.07538 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.239 |
PM7_LUMO_Energy_ev | -0.667 |
PM7_COSMO_Area_square_ang | 562.7 |
PM7_COSMO_Volue_cubic_ang | 669.81 |
PM7_Electron_Affinity_ev | 0.667 |
PM7_Ionization_Energy_ev | 9.239 |
PM7_Energy_Gap_ev | 8.572 |
PM7_Global_Hardness_ev | 4.286 |
PM7_Global_Softness_ev | 0.2333177788147457 |
PM7_Chemical_Potential_ev | -4.953 |
PM7_Electronigativity_ev | 4.953 |
PM7_Back_Donation_Energy_ev | -1.0715 |
PM7_Electrophilicity_ev | 2.8619002566495566 |
OPENEYE_Name | 4-(4-chlorophenyl)-~{N}-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]-4-hydroxy-piperidine-1-carboxamide |
SMILES | c1cc(ccc1C(=O)NC)Oc2cc(cc(c2)Oc3ccc(cc3)F)NC(=O)N4CCC(CC4)(c5ccc(cc5)Cl)O |
Canonical_SMILES | CNC(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)F)cc(c1)NC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl |
InChI | 1/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39)/f/h35-36H |
InChI_3D | 1S/C32H29ClFN3O5/c1-35-30(38)21-2-10-26(11-3-21)41-28-18-25(19-29(20-28)42-27-12-8-24(34)9-13-27)36-31(39)37-16-14-32(40,15-17-37)22-4-6-23(33)7-5-22/h2-13,18-20,40H,14-17H2,1H3,(H,35,38)(H,36,39) |
AuxInfo | 1/1/N:32,1,2,3,4,11,12,9,10,5,6,7,8,27,28,29,30,13,14,15,16,17,24,23,18,19,20,21,22,25,26,31,42,41,35,34,33,36,37,38,39,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d7;s8;d3;s4;;;;s1d2;s3d4;d13s14;s5d6;s7d8;s13d15;d14s15;s9d10;s11d12;s16;;;;s27;s28;s17s27s28;;s26s29s30;s18s26;s25s32;d25;d26;s31;s19s21;s20s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s34;s35;s38;/rC:.0131,9.7746,0;1.7481,9.7695,0;2.1081,-1.1661,0;.7779,-2.2801,0;.0102,8.7694,0;1.7452,8.7644,0;-4.9863,6.1516,0;-4.121,4.6478,0;-5.8575,5.6503,0;-4.9922,4.1465,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;.882,10.2696,0;1.1236,-1.3417,0;-.866,4.5104,0;.8762,8.2592,0;-4.1224,5.6479,0;.0037,6.0117,0;-1.7403,6.0194,0;-5.8649,4.6452,0;2.4144,-2.883,0;.8849,11.2696,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7553,12.767,0;0,2.0104,0;-.866,3.5104,0;1.7524,11.767,0;.0204,11.7721,0;.866,3.5104,0;-1.1236,-1.3417,0;.8711,6.5092,0;-2.6056,6.5207,0;-6.7317,4.1464,0;3.0564,-3.6496,0;-.4188,10.0265,0;2.1815,10.0189,0;2.2789,-.6962,0;.2853,-2.3657,0;-.4243,8.5219,0;2.1782,8.5144,0;-4.9848,6.6516,0;-3.6879,4.3978,0;-6.2894,5.9022,0;-4.9915,3.6465,0;3.2457,-1.849,0;1.2505,-3.5199,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.2553,12.7656,0;1.7568,13.267,0;1.2553,12.7685,0;-1.299,3.2604,0;2.1847,11.5158,0;-1.6161,-1.2553,0; |
Duplicates | CHEMBL5199565 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199565.sdf |