CHEMBL5199603_p0 (2542586) |
Formula | C23H26F3N5O |
MW | 445.49 |
InChIKey | WMGVXVDCZLOVLV-LBOYIXSDNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.15 |
logP | 5.0151 |
PSA | 62.31 |
MR | 125.956 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -92.16747 |
PM7_Total_Energy_ev | -5798.17409 |
PM7_Electronic_Energy_ev | -48192.86774 |
PM7_Dipole_Debye | 8.45154 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.173 |
PM7_LUMO_Energy_ev | -0.783 |
PM7_COSMO_Area_square_ang | 442.83 |
PM7_COSMO_Volue_cubic_ang | 510.15 |
PM7_Electron_Affinity_ev | 0.783 |
PM7_Ionization_Energy_ev | 8.173 |
PM7_Energy_Gap_ev | 7.39 |
PM7_Global_Hardness_ev | 3.695 |
PM7_Global_Softness_ev | 0.2706359945872801 |
PM7_Chemical_Potential_ev | -4.478 |
PM7_Electronigativity_ev | 4.478 |
PM7_Back_Donation_Energy_ev | -0.92375 |
PM7_Electrophilicity_ev | 2.7134619756427605 |
OPENEYE_Name | 4-methoxy-~{N}-[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-yl-phthalazin-1-amine |
SMILES | c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)OC)N4CCNCC4 |
Canonical_SMILES | COc1nnc(c2c1ccc(c2)N1CCNCC1)N[C@@H](c1cccc(c1C)C(F)(F)F)C |
InChI | 1/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/f/h28H |
InChI_3D | 1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/t15-/m1/s1 |
AuxInfo | 1/1/N:19,20,21,1,3,4,5,2,15,16,17,18,6,11,22,12,9,7,8,10,13,14,23,30,31,32,26,28,24,25,27,29/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;;s9s20;s10;d13;d14s24;s15s16;s12s17s18;s13s22;s14s21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s28;/rC:5.848,-5.3852,0;.8679,.5078,0;4.982,-4.8851,0;6.717,-4.8904,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;4.9851,-3.8799,0;6.7201,-3.8852,0;5.8541,-3.3748,0;0,-1.0057,0;2.6038,-1.5046,0;2.6012,.5067,0;-2.609,-1.5145,0;-1.7394,-3.0157,0;-1.7392,-1.0107,0;-.8697,-2.5119,0;5.8572,-2.3749,0;2.9695,-3.8707,0;3.4632,2.009,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4748,-1.0035,0;3.4735,.0022,0;-2.6048,-2.5145,0;-.8653,-1.5069,0;2.6037,-2.5046,0;2.5985,1.5067,0;7.7461,-2.1503,0;8.7356,-3.8884,0;9.1099,-2.5246,0;5.8464,-5.8852,0;.8679,1.0078,0;4.5486,-5.1344,0;7.1489,-5.1424,0;-.4337,.2487,0;.8677,-2.0035,0;-3.1011,-1.6029,0;-2.7811,-1.0451,0;-1.4178,-3.3985,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.626,0;-.3771,-2.4263,0;-.6989,-2.9818,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;3.7144,1.5767,0;3.2121,2.4414,0;3.8956,2.2602,0;3.7197,-2.5717,0;-3.0374,-2.7651,0;2.1706,-2.7545,0; |
Duplicates | CHEMBL5199603_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.sdf |