CHEMBL100305 (328) |
Formula | C27H27N5O4 |
MW | 485.54 |
InChIKey | AZWSVINLFDCANS-SREBMQDQNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 36 |
Number_Rings | 5 |
Number_Bonds | 67 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.05 |
logP | 4.8693 |
PSA | 89.05 |
MR | 144.714 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -22.10173 |
PM7_Total_Energy_ev | -5790.87903 |
PM7_Electronic_Energy_ev | -50975.5963 |
PM7_Dipole_Debye | 4.16154 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.463 |
PM7_LUMO_Energy_ev | -1.149 |
PM7_COSMO_Area_square_ang | 494.35 |
PM7_COSMO_Volue_cubic_ang | 565.24 |
PM7_Electron_Affinity_ev | 1.149 |
PM7_Ionization_Energy_ev | 8.463 |
PM7_Energy_Gap_ev | 7.314 |
PM7_Global_Hardness_ev | 3.657 |
PM7_Global_Softness_ev | 0.27344818156959255 |
PM7_Chemical_Potential_ev | -4.806 |
PM7_Electronigativity_ev | 4.806 |
PM7_Back_Donation_Energy_ev | -0.91425 |
PM7_Electrophilicity_ev | 3.158003281378179 |
OPENEYE_Name | 4-(6,8-dimethoxyquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide |
SMILES | c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5cc(cc(c5ncn4)OC)OC |
Canonical_SMILES | COc1cc(OC)c2c(c1)c(ncn2)N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1 |
InChI | 1/C27H27N5O4/c1-34-22-16-23-25(24(17-22)35-2)28-18-29-26(23)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)/f/h30H |
InChI_3D | 1S/C27H27N5O4/c1-34-22-16-23-25(24(17-22)35-2)28-18-29-26(23)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33) |
AuxInfo | 1/1/N:26,27,1,2,3,6,7,4,5,8,9,22,23,24,25,10,11,12,15,16,17,18,13,19,14,20,21,28,29,32,30,31,33,35,36,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s13;s4d5;d6s7;s8d9;s10d11;s11d14;s13;;;;s22;s23;;;d12s14;s12d20;s20s22s23;s21s24s25;s15s21;d21;s16s17;s18s26;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s32;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;.8679,-.4977,0;0,1.0056,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;;.8679,1.5135,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.732,-.0025,0;.0019,3.0135,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.8653,-.5013,0;.8679,2.5135,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8677,-.9977,0;-.4337,1.2543,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-1.9814,-.4359,0;-1.4827,.4308,0;-2.1654,.2468,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;3.9025,-5.5092,0; |
Duplicates | CHEMBL100305 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100305.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100305.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100305.sdf |