CompChem-Database: details for selected entry

CHEMBL5199890 (2542883)

FormulaC17H19F3N8S
MW424.45
InChIKeyGMKXJHWPZHQJQM-PDJAEHLQNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds51
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP3.93
logP3.6362
PSA118.22
MR103.148
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-7.03269
PM7_Total_Energy_ev-5406.00824
PM7_Electronic_Energy_ev-40270.27133
PM7_Dipole_Debye8.18977
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.473
PM7_LUMO_Energy_ev-1.273
PM7_COSMO_Area_square_ang408.24
PM7_COSMO_Volue_cubic_ang466.92
PM7_Electron_Affinity_ev1.273
PM7_Ionization_Energy_ev8.473
PM7_Energy_Gap_ev7.2
PM7_Global_Hardness_ev3.6
PM7_Global_Softness_ev0.2777777777777778
PM7_Chemical_Potential_ev-4.873
PM7_Electronigativity_ev4.873
PM7_Back_Donation_Energy_ev-0.9
PM7_Electrophilicity_ev3.2980734722222222
OPENEYE_Name~{N}1-(3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESc1cnc(nc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)SC)C(F)(F)F
Canonical_SMILESCSc1nnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F
InChI1/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/f/h22-23H
InChI_3D1S/C17H19F3N8S/c1-29-16-26-25-14-7-6-13(27-28(14)16)23-11-4-2-10(3-5-11)22-12-8-9-21-15(24-12)17(18,19)20/h6-11H,2-5H2,1H3,(H,23,27)(H,21,22,24)/t10-,11+
AuxInfo1/1/N:16,10,11,12,13,8,7,1,2,14,15,3,9,4,5,6,17,26,27,28,18,24,25,19,20,21,22,23,29/E:(2,3)(4,5)(18,19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNNNNNNNFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10;s11;s10s11;s12s13;;s5;s2d5;d3s5;d4;d6s20;d9;s4s6s22;s3s14;s9s15;s17;s17;s17;s6s16;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s24;s25;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;-3.0255,-7.045,0;1.736,0,0;-4.7605,-7.0425,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-2.156,-4.7963,0;-.8629,-3.257,0;3.9809,-2.4774,0;-5.6244,-6.5387,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;3.0028,-2.2695,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;.868,1.0079,0;-.4337,.2487,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-2.6484,-4.8834,0;-.3702,-3.1714,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;
DuplicatesCHEMBL5199890
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199890.sdf