DB17170 (13384) |
Formula | C23H21F3N4O2 |
MW | 442.44 |
InChIKey | RIHUDRGMCALEAK-PKRZOPRNNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 32 |
Number_Rings | 4 |
Number_Bonds | 56 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.74 |
logP | 4.2315 |
PSA | 59.51 |
MR | 118.831 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -63.23082 |
PM7_Total_Energy_ev | -5837.80875 |
PM7_Electronic_Energy_ev | -47026.7422 |
PM7_Dipole_Debye | 3.4168 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.816 |
PM7_LUMO_Energy_ev | -1.422 |
PM7_COSMO_Area_square_ang | 431.38 |
PM7_COSMO_Volue_cubic_ang | 499.24 |
PM7_Electron_Affinity_ev | 1.422 |
PM7_Ionization_Energy_ev | 8.816 |
PM7_Energy_Gap_ev | 7.394 |
PM7_Global_Hardness_ev | 3.697 |
PM7_Global_Softness_ev | 0.2704895861509332 |
PM7_Chemical_Potential_ev | -5.119 |
PM7_Electronigativity_ev | 5.119 |
PM7_Back_Donation_Energy_ev | -0.92425 |
PM7_Electrophilicity_ev | 3.5439763321612117 |
OPENEYE_Name | 6-[[(1~{R},4~{R})-3,3-difluoro-1-methyl-4-piperidyl]oxy]-~{N}-(3-ethynyl-2-fluoro-phenyl)-7-methoxy-quinazolin-4-amine |
SMILES | C#Cc1cccc(c1F)Nc2c3cc(c(cc3ncn2)OC)OC4CCN(CC4(F)F)C |
Canonical_SMILES | COc1cc2ncnc(c2cc1O[C@@H]1CCN(CC1(F)F)C)Nc1cccc(c1F)C#C |
InChI | 1/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29)/f/h29H |
InChI_3D | 1S/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29)/t20-/m1/s1 |
AuxInfo | 1/1/N:1,22,23,2,3,4,5,17,18,6,7,19,8,9,10,12,11,14,13,20,15,16,21,30,31,32,24,25,27,26,29,28/E:(25,26)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s2s4;d6;d7s10;d5;s6;s7d13;d9s12;s10;;s17;;s17;s19s20;;;d8s11;s8d16;s18s19s22;s12s16;s13s20;s14s23;s15;s21;s21;s1;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s27;/rC:4.3532,-5.499,0;4.3474,-4.499,0;5.2048,-1.9939,0;5.2106,-2.9939,0;4.3388,-1.4939,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;4.3415,-3.499,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;3.4667,-3.0041,0;2.6038,-.4989,0;-1.1647,-3.5651,0;-1.8089,-4.3367,0;-3.1407,-3.2247,0;-1.5117,-2.6272,0;-2.4965,-2.4531,0;-3.4411,-4.938,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-2.8002,-4.1704,0;2.6037,-1.4989,0;-1.5143,-.8772,0;-.8675,1.5031,0;2.6021,-3.5066,0;-3.3632,-1.9544,0;-2.1549,-1.5132,0;4.3561,-5.999,0;5.6371,-1.7427,0;5.6447,-3.242,0;4.3381,-.9939,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-.7327,-3.3132,0;-.842,-3.947,0;-1.3748,-4.5848,0;-1.9769,-4.8076,0;-3.5741,-3.474,0;-3.4623,-2.8418,0;-1.0196,-2.5387,0;-3.0573,-5.2585,0;-3.8249,-4.6176,0;-3.7616,-5.3218,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0; |
Duplicates | DB17170 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17170.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17170.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17170.sdf |