CHEMBL5199889 (2542882) |
Formula | C21H18BrN3O2S |
MW | 456.36 |
InChIKey | VKHXJKYGFGXZSS-HXTKINSTNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 49 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.07 |
logP | 5.3506 |
PSA | 93.31 |
MR | 116.435 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 27.52887 |
PM7_Total_Energy_ev | -4369.50511 |
PM7_Electronic_Energy_ev | -36651.4578 |
PM7_Dipole_Debye | 4.14948 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.816 |
PM7_LUMO_Energy_ev | -1.329 |
PM7_COSMO_Area_square_ang | 385.92 |
PM7_COSMO_Volue_cubic_ang | 467.48 |
PM7_Electron_Affinity_ev | 1.329 |
PM7_Ionization_Energy_ev | 8.816 |
PM7_Energy_Gap_ev | 7.487 |
PM7_Global_Hardness_ev | 3.7435 |
PM7_Global_Softness_ev | 0.2671296914652064 |
PM7_Chemical_Potential_ev | -5.0725 |
PM7_Electronigativity_ev | 5.0725 |
PM7_Back_Donation_Energy_ev | -0.935875 |
PM7_Electrophilicity_ev | 3.436657706691599 |
OPENEYE_Name | 2-[1-[(4-bromo-1-naphthyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methyl-propanoic acid |
SMILES | c1ccc2c(c1)c(ccc2Br)Cn3c4cccnc4nc3SC(C(=O)O)(C)C |
Canonical_SMILES | OC(=O)C(Sc1nc2c(n1Cc1ccc(c3c1cccc3)Br)cccn2)(C)C |
InChI | 1/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)/f/h26H |
InChI_3D | 1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27) |
AuxInfo | 1/1/N:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,25,26,27/E:(1,2)(26,27)/F:18,19,1,2,3,4,5,7,6,8,9,20,12,10,11,14,13,15,17,16,21,28,22,23,24,26,25,27/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s6;s3;d4;d5s10;d6s10;s7;d8s11;d13;;;;;s12;s17s18s19;d9s15;s15d16;s13s16s20;d17;s17;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s26;/rC:.9896,3.492,0;1.3003,4.4485,0;;1.6613,2.7504,0;2.2826,4.6633,0;4.2951,2.4206,0;.868,.5079,0;4.6046,3.3775,0;0,-1.0058,0;2.6417,2.9553,0;2.9512,3.9122,0;3.3119,2.2131,0;1.736,0,0;3.9308,4.1268,0;1.736,-1.0071,0;3.2858,-.5036,0;6.0359,-2.2355,0;6.4018,-.8694,0;4.6699,-1.8695,0;3.0029,1.262,0;5.5359,-1.3695,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;7.0359,-2.2354,0;5.536,-3.1015,0;5.0358,-.5035,0;4.2372,5.0787,0;.5007,3.3873,0;.9646,4.8191,0;-.4337,.2487,0;1.5066,2.2749,0;2.4371,5.1389,0;4.6297,2.049,0;.868,1.0079,0;5.0936,3.4816,0;-.4327,-1.2564,0;6.6519,-1.3024,0;6.1518,-.4364,0;6.8348,-.6194,0;4.4198,-1.4365,0;4.9199,-2.3025,0;4.2369,-2.1196,0;3.4784,1.1075,0;2.5273,1.4166,0;5.786,-3.5345,0; |
Duplicates | CHEMBL5199889 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199889.sdf |