CHEMBL100264 (287) |
Formula | C18H17ClN4O |
MW | 340.81 |
InChIKey | WDJQOCMHRCDUPP-UYBDAZJANA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 41 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 44 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.72 |
logP | 4.0014 |
PSA | 50.28 |
MR | 99.8187 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 51.26117 |
PM7_Total_Energy_ev | -3746.08456 |
PM7_Electronic_Energy_ev | -28535.86189 |
PM7_Dipole_Debye | 3.1746 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.521 |
PM7_LUMO_Energy_ev | -1.125 |
PM7_COSMO_Area_square_ang | 346.65 |
PM7_COSMO_Volue_cubic_ang | 389.43 |
PM7_Electron_Affinity_ev | 1.125 |
PM7_Ionization_Energy_ev | 8.521 |
PM7_Energy_Gap_ev | 7.396 |
PM7_Global_Hardness_ev | 3.698 |
PM7_Global_Softness_ev | 0.2704164413196322 |
PM7_Chemical_Potential_ev | -4.823 |
PM7_Electronigativity_ev | 4.823 |
PM7_Back_Donation_Energy_ev | -0.9245 |
PM7_Electrophilicity_ev | 3.1451229042725797 |
OPENEYE_Name | ~{N}-(4-chlorophenyl)-2-morpholino-quinazolin-4-amine |
SMILES | c1ccc2c(c1)c(nc(n2)N3CCOCC3)Nc4ccc(cc4)Cl |
Canonical_SMILES | Clc1ccc(cc1)Nc1nc(nc2c1cccc2)N1CCOCC1 |
InChI | 1/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)/f/h20H |
InChI_3D | 1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22) |
AuxInfo | 1/1/N:1,2,3,4,7,8,5,6,15,16,17,18,12,11,9,10,13,14,24,22,19,20,21,23/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;;;;s15;s16;s10d14;d13s14;s14s15s16;s11s13;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-2.999,0;4.3343,-1.4965,0;4.3372,-3.5017,0;5.2048,-1.9992,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2107,-3.0043,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;6.0801,2.5139,0;6.0767,-3.5044,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0333,-3.2483,0;4.3337,-.9965,0;4.3357,-4.0017,0;5.6371,-1.7479,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;2.1707,-1.7489,0; |
Duplicates | CHEMBL100264 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100264.sdf |