CompChem-Database: details for selected entry

CHEMBL5199974_p7 (2542969)

FormulaC20H17F3N3OS
MW404.43
InChIKeyQBVRUVKIWSBWPS-SIZCAPGVNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms45
Number_Heavy_Atoms28
Number_Rings4
Number_Bonds48
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers1
ONatoms4
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors4
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations1
XLogP30
XLogP5.45
logP4.7157
PSA93.79
MR104.315
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol52.47929
PM7_Total_Energy_ev-5106.62793
PM7_Electronic_Energy_ev-37046.58664
PM7_Dipole_Debye18.99558
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.199
PM7_LUMO_Energy_ev-4.273
PM7_COSMO_Area_square_ang377.09
PM7_COSMO_Volue_cubic_ang444.12
PM7_Electron_Affinity_ev4.273
PM7_Ionization_Energy_ev11.199
PM7_Energy_Gap_ev6.926
PM7_Global_Hardness_ev3.463
PM7_Global_Softness_ev0.28876696505919724
PM7_Chemical_Potential_ev-7.736
PM7_Electronigativity_ev7.736
PM7_Back_Donation_Energy_ev-0.86575
PM7_Electrophilicity_ev8.64073000288767
OPENEYE_Name[(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]ethyl]ammonium
SMILESc1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccc(cc4)OC(F)(F)F)[NH3+]
Canonical_SMILES[NH3+][C@@H](c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1c[nH]c2c1cccc2
InChI1/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/fC20H17F3N3OS/h24H/q+1
InChI_3D1S/C20H16F3N3OS/c21-20(22,23)27-14-7-5-12(6-8-14)18-11-28-19(26-18)16(24)9-13-10-25-17-4-2-1-3-15(13)17/h1-8,10-11,16,25H,9,24H2/p+1/t16-/m1/s1
AuxInfo1/1/N:1,2,3,6,4,5,7,8,18,9,10,12,13,15,11,19,14,16,17,20,25,26,27,23,22,21,24,28/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNN+OFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d9s11;d6s11;s7d8;d10s12;;s13;s17s18;;s16d17;s9s14;s19;s15s20;s20;s20;s20;s10s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s22;s23;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;1.102,-5.9119,0;-.3016,-4.892,0;.868,1.5138,0;.5112,-6.7251,0;-.8924,-5.7052,0;3.2858,.5023,0;.9728,-3.239,0;1.736,-.0012,0;.6927,-4.9995,0;2.6938,-.3125,0;1.736,1.0058,0;-.4891,-6.6259,0;1.2805,-4.1905,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;-1.1111,-8.9552,0;2.2819,-4.1892,0;2.6938,1.3169,0;3.8524,-3.879,0;-1.5178,-8.0416,0;-.1975,-8.5485,0;-2.0246,-9.3619,0;-.7044,-9.8687,0;1.7792,-2.6473,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.5994,-5.9635,0;-.5042,-4.4349,0;.868,2.0138,0;.7159,-7.1813,0;-1.3895,-5.6515,0;3.7858,.5023,0;.497,-3.0853,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
DuplicatesCHEMBL5199974_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199974_p7.sdf