CHEMBL5199553 (2542532) |
Formula | C24H17N3O3S |
MW | 427.48 |
InChIKey | JPXBXAAJWVRQQI-LNNLXFCONA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 31 |
Number_Rings | 5 |
Number_Bonds | 52 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.97 |
logP | 5.5507 |
PSA | 113.55 |
MR | 123.355 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 15.90784 |
PM7_Total_Energy_ev | -4796.8861 |
PM7_Electronic_Energy_ev | -41831.46648 |
PM7_Dipole_Debye | 3.18547 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.595 |
PM7_LUMO_Energy_ev | -1.385 |
PM7_COSMO_Area_square_ang | 383.46 |
PM7_COSMO_Volue_cubic_ang | 492.39 |
PM7_Electron_Affinity_ev | 1.385 |
PM7_Ionization_Energy_ev | 8.595 |
PM7_Energy_Gap_ev | 7.21 |
PM7_Global_Hardness_ev | 3.605 |
PM7_Global_Softness_ev | 0.27739251040221913 |
PM7_Chemical_Potential_ev | -4.99 |
PM7_Electronigativity_ev | 4.99 |
PM7_Back_Donation_Energy_ev | -0.90125 |
PM7_Electrophilicity_ev | 3.4535506241331486 |
OPENEYE_Name | 4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-7-hydroxy-chromen-2-one |
SMILES | c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5ccc(cc5oc(=O)c4)O |
Canonical_SMILES | Oc1ccc2c(c1)oc(=O)cc2CSc1nc(Nc2ccccc2)c2c(n1)cccc2 |
InChI | 1/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27)/f/h25H |
InChI_3D | 1S/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27) |
AuxInfo | 1/1/N:1,4,5,2,3,9,10,6,8,11,7,21,12,24,22,16,18,14,13,15,17,23,19,20,27,25,26,30,28,29,31/E:(2,3)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;d9s10;s12d14;s11d12;s13;;;s14d21;s21;s22;s15d20;d19s20;s16s19;d23;s17s23;s18;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s27;s30;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;2.6041,3.5083,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;1.7346,4.0034,0;2.598,5.5198,0;1.7371,0,0;3.4706,4.0075,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4689,5.0144,0;1.7315,5.0091,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0746,5.5181,0;4.3352,5.5223,0;.8625,5.5038,0;4.3394,1.5082,0;5.6437,-3.2543,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8677,-.9977,0;2.6054,3.0083,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;1.3027,3.7514,0;2.5963,6.0198,0;5.6438,3.7606,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;.431,5.2512,0; |
Duplicates | CHEMBL5199553 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.sdf |