CHEMBL5199954 (2542949) |
Formula | C28H18ClN5O3 |
MW | 507.94 |
InChIKey | YSXQPQPIZBWJRX-UHBIVWOUNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 37 |
Number_Rings | 6 |
Number_Bonds | 60 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.52 |
logP | 6.033 |
PSA | 101.9 |
MR | 142.732 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 45.66068 |
PM7_Total_Energy_ev | -5763.93705 |
PM7_Electronic_Energy_ev | -49446.62306 |
PM7_Dipole_Debye | 6.9705 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.447 |
PM7_LUMO_Energy_ev | -1.441 |
PM7_COSMO_Area_square_ang | 484.12 |
PM7_COSMO_Volue_cubic_ang | 554.03 |
PM7_Electron_Affinity_ev | 1.441 |
PM7_Ionization_Energy_ev | 8.447 |
PM7_Energy_Gap_ev | 7.006 |
PM7_Global_Hardness_ev | 3.503 |
PM7_Global_Softness_ev | 0.28546959748786754 |
PM7_Chemical_Potential_ev | -4.944 |
PM7_Electronigativity_ev | 4.944 |
PM7_Back_Donation_Energy_ev | -0.87575 |
PM7_Electrophilicity_ev | 3.488886097630602 |
OPENEYE_Name | 1-(4-chlorophenyl)-4-oxo-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-1,8-naphthyridine-3-carboxamide |
SMILES | c1cc2c(nc1)n(cc(c2=O)C(=O)Nc3ccc(cc3)Oc4ccnc5c4cc[nH]5)c6ccc(cc6)Cl |
Canonical_SMILES | Clc1ccc(cc1)n1cc(C(=O)Nc2ccc(cc2)Oc2ccnc3c2cc[nH]3)c(=O)c2c1nccc2 |
InChI | 1/C28H18ClN5O3/c29-17-3-7-19(8-4-17)34-16-23(25(35)22-2-1-13-32-27(22)34)28(36)33-18-5-9-20(10-6-18)37-24-12-15-31-26-21(24)11-14-30-26/h1-16H,(H,30,31)(H,33,36)/f/h30,33H |
InChI_3D | 1S/C28H18ClN5O3/c29-17-3-7-19(8-4-17)34-16-23(25(35)22-2-1-13-32-27(22)34)28(36)33-18-5-9-20(10-6-18)37-24-12-15-31-26-21(24)11-14-30-26/h1-16H,(H,30,31)(H,33,36) |
AuxInfo | 1/1/N:1,2,9,10,5,6,3,4,7,8,12,11,13,15,14,25,22,19,18,20,16,17,27,21,26,23,24,28,37,31,29,30,33,32,34,35,36/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;;;s1;d11;d12;s12;s2;s3d4;s5d6;s7d8;s11d16;s9d10;s16;d17;;s17;d25s26;s27;s14d23;d13s24;s15s23;s18s24s25;s19s28;d26;d28;s20s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s31;s33;/rC:;.8707,-.4993,0;1.7494,3.0125,0;3.4844,3.0075,0;6.9431,-.0242,0;6.0672,-1.5219,0;7.8108,-.5317,0;6.9349,-2.0293,0;1.7523,4.0177,0;3.4873,4.0127,0;10.202,-.9196,0;11.2656,-3.414,0;0,1.0089,0;11.0759,-.4216,0;12.2665,-3.525,0;11.0616,-2.4279,0;1.7371,0,0;2.6154,2.5125,0;6.0757,-.5219,0;7.8111,-1.5368,0;10.1905,-1.9252,0;2.6213,4.5229,0;11.9366,-1.9292,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;11.9383,-.9292,0;.8707,1.5185,0;12.6813,-2.6072,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;9.3217,-2.4203,0;2.6242,5.5229,0;-.4326,-.2506,0;.8712,-.9993,0;1.316,2.7632,0;3.9163,2.7556,0;6.9452,.4758,0;5.6324,-1.7688,0;8.2445,-.2828,0;6.9306,-2.5293,0;1.3193,4.2677,0;3.9218,4.2601,0;9.7712,-.6659,0;10.929,-3.7837,0;-.4338,1.2576,0;11.0794,.0784,0;12.514,-3.9594,0;3.9191,1.2491,0;13.1709,-2.506,0;5.2153,.483,0; |
Duplicates | CHEMBL5199954 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199954.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199954.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199954.sdf |