CHEMBL5199722_p7 (2542715) |
Formula | C22H27FN5 |
MW | 380.49 |
InChIKey | DMHKQLBLBFYTBM-ZIMDCRPANA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 58 |
Rotat_Bonds | 6 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.39 |
logP | 3.6483 |
PSA | 45.49 |
MR | 120.357 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 166.1965 |
PM7_Total_Energy_ev | -4456.375 |
PM7_Electronic_Energy_ev | -40418.83502 |
PM7_Dipole_Debye | 10.96551 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.584 |
PM7_LUMO_Energy_ev | -3.813 |
PM7_COSMO_Area_square_ang | 364.59 |
PM7_COSMO_Volue_cubic_ang | 473.4 |
PM7_Electron_Affinity_ev | 3.813 |
PM7_Ionization_Energy_ev | 11.584 |
PM7_Energy_Gap_ev | 7.771 |
PM7_Global_Hardness_ev | 3.8855 |
PM7_Global_Softness_ev | 0.2573671342169605 |
PM7_Chemical_Potential_ev | -7.6985 |
PM7_Electronigativity_ev | 7.6985 |
PM7_Back_Donation_Energy_ev | -0.971375 |
PM7_Electrophilicity_ev | 7.626676392999614 |
OPENEYE_Name | 2-(4-fluorophenyl)-~{N}-[3-(4-methylpiperazin-1-ium-1-yl)propyl]quinazolin-4-amine |
SMILES | c1ccc2c(c1)c(nc(n2)c3ccc(cc3)F)NCCC[NH+]4CCN(CC4)C |
Canonical_SMILES | CN1CC[NH+](CC1)CCCNc1nc(nc2c1cccc2)c1ccc(cc1)F |
InChI | 1/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)/p+1/fC22H27FN5/h24,28H/q+1 |
InChI_3D | 1S/C22H26FN5/c1-27-13-15-28(16-14-27)12-4-11-24-22-19-5-2-3-6-20(19)25-21(26-22)17-7-9-18(23)10-8-17/h2-3,5-10H,4,11-16H2,1H3,(H,24,25,26)/p+1 |
AuxInfo | 1/1/N:19,1,2,20,3,6,4,5,7,8,22,21,15,16,17,18,10,12,9,11,14,13,28,27,23,24,25,26/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s20;s20;s11d14;d13s14;s15s16s19;s17s18s21;s13s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s26;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;8.0541,-2.7549,0;8.3585,-4.4627,0;7.0646,-2.9312,0;7.369,-4.6391,0;9.6807,-3.346,0;4.3357,-2.499,0;5.2017,-2.9991,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;8.6962,-3.5215,0;6.7172,-3.8742,0;2.6037,-1.4989,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;8.4871,-2.5048,0;7.8826,-2.2852,0;8.3599,-4.9627,0;8.8512,-4.5477,0;7.0646,-2.4312,0;6.5724,-2.8434,0;6.9374,-4.8916,0;7.5418,-5.1083,0;9.7684,-3.8383,0;9.5929,-2.8538,0;10.1729,-3.2583,0;4.0857,-2.932,0;4.5857,-2.066,0;4.9517,-3.4321,0;5.4517,-2.5661,0;3.2197,-2.432,0;3.7197,-1.566,0;2.1707,-1.7489,0;6.3972,-4.2584,0; |
Duplicates | CHEMBL5199722_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199722_p7.sdf |