CHEMBL5199707 (2542695) |
Formula | C20H22N4O |
MW | 334.42 |
InChIKey | KFIUKWSBXNVCHI-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 47 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 50 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.01 |
logP | 3.2644 |
PSA | 41.49 |
MR | 104.908 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 58.87058 |
PM7_Total_Energy_ev | -3792.07473 |
PM7_Electronic_Energy_ev | -30368.78714 |
PM7_Dipole_Debye | 1.75548 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.848 |
PM7_LUMO_Energy_ev | -0.889 |
PM7_COSMO_Area_square_ang | 361.29 |
PM7_COSMO_Volue_cubic_ang | 405.73 |
PM7_Electron_Affinity_ev | 0.889 |
PM7_Ionization_Energy_ev | 7.848 |
PM7_Energy_Gap_ev | 6.959 |
PM7_Global_Hardness_ev | 3.4795 |
PM7_Global_Softness_ev | 0.28739761459979885 |
PM7_Chemical_Potential_ev | -4.3685 |
PM7_Electronigativity_ev | 4.3685 |
PM7_Back_Donation_Energy_ev | -0.869875 |
PM7_Electrophilicity_ev | 2.7423181850840637 |
OPENEYE_Name | ~{N},~{N}-dimethyl-4-(4-morpholinoquinazolin-2-yl)aniline |
SMILES | c1ccc2c(c1)c(nc(n2)c3ccc(cc3)N(C)C)N4CCOCC4 |
Canonical_SMILES | CN(c1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1)C |
InChI | 1/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3 |
InChI_3D | 1S/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3 |
AuxInfo | 1/0/N:19,20,1,2,3,6,4,5,7,8,15,16,17,18,10,12,9,11,14,13,21,22,24,23,25/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s11d14;d13s14;s13s15s16;s12s19s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;6.9457,4.0142,0;7.8122,2.5145,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.946,3.0142,0;2.6035,-4.2593,0;-.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;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;8.062,2.9475,0;7.5623,2.0814,0;8.2453,2.2646,0; |
Duplicates | CHEMBL5199707 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.sdf |