CHEMBL5199715 (2542706) |
Formula | C24H26Cl2N6O |
MW | 485.42 |
InChIKey | NCOOSSGSPRCOJC-SREBMQDQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 33 |
Number_Rings | 7 |
Number_Bonds | 65 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.04 |
logP | 5.6731 |
PSA | 68.1 |
MR | 133.911 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 147.13501 |
PM7_Total_Energy_ev | -5239.95642 |
PM7_Electronic_Energy_ev | -46649.08249 |
PM7_Dipole_Debye | 1.95114 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.245 |
PM7_LUMO_Energy_ev | -1.25 |
PM7_COSMO_Area_square_ang | 462.02 |
PM7_COSMO_Volue_cubic_ang | 541.85 |
PM7_Electron_Affinity_ev | 1.25 |
PM7_Ionization_Energy_ev | 8.245 |
PM7_Energy_Gap_ev | 6.995 |
PM7_Global_Hardness_ev | 3.4975 |
PM7_Global_Softness_ev | 0.28591851322373124 |
PM7_Chemical_Potential_ev | -4.7475 |
PM7_Electronigativity_ev | 4.7475 |
PM7_Back_Donation_Energy_ev | -0.874375 |
PM7_Electrophilicity_ev | 3.22212383845604 |
OPENEYE_Name | ~{N}-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloro-pyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine |
SMILES | c1c2cnc(nc2cc(c1Cl)N3CCC4(CCCO4)CC3)Nc5cnn(c5Cl)C67CC(C6)C7 |
Canonical_SMILES | Clc1cc2cnc(nc2cc1N1CC[C@]2(CC1)CCCO2)Nc1cnn(c1Cl)[C@]12C[C@H](C1)C2 |
InChI | 1/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/f/h30H |
InChI_3D | 1S/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/t15-,23- |
AuxInfo | 1/1/N:12,13,14,15,19,20,21,1,2,16,17,18,3,4,22,5,9,6,8,7,10,11,23,24,32,33,25,26,27,30,29,28,31/E:(3,4)(5,6)(10,11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s5;s2;s4;s1d7;d8;;;s12;;;;;;s14;s15;s12;s16s17s18;s16s17s18;s13s14s15;d3s11;d4;s6d11;s10s23s26;s7s19s20;s8s11;s21s24;s9;s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s30;/rC:.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;6.1194,1.4142,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;5.2056,1.0084,0;;5.3119,.0126,0;3.4735,1.0079,0;-4.215,2.8435,0;-3.5349,2.0981,0;-1.7485,3.0124,0;-2.6179,1.5011,0;8.4183,-1.2923,0;6.5952,-2.1045,0;5.6836,-2.5106,0;-.8739,2.5093,0;-1.7433,.9979,0;-3.7161,3.7206,0;7.4036,-2.6931,0;6.6983,-1.1099,0;-2.6157,2.5145,0;3.4748,.0023,0;6.7926,.6742,0;2.6012,1.5123,0;6.2914,-.1964,0;-.8675,1.5031,0;4.3394,1.5082,0;-2.7279,3.5173,0;-.8653,-.5013,0;4.569,-.6568,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;6.2224,1.9035,0;-4.5471,2.4697,0;-4.6214,3.1347,0;-3.2821,1.6667,0;-3.9375,1.8015,0;-2.0695,3.3958,0;-1.4272,3.3955,0;-2.7888,1.0312,0;-3.1103,1.5884,0;8.5562,-.8117,0;8.8679,-1.5112,0;6.3759,-2.5539,0;6.1144,-1.967,0;5.5457,-2.9912,0;5.2341,-2.2917,0;-.7043,2.9797,0;-.3811,2.4248,0;-1.4219,.615,0;-2.0644,.6146,0;-4.1742,3.921,0;-3.5648,4.1971,0;7.6071,-3.1498,0;4.3392,2.0082,0; |
Duplicates | CHEMBL5199715 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.sdf |