CompChem-Database: details for selected entry

DB16078_p0 (12808)

FormulaC19H17F3N2O3S
MW410.41
InChIKeyOUNXGNDVWVPCOL-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds47
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.64
logP5.0091
PSA68.71
MR97.8787
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-169.54179
PM7_Total_Energy_ev-5393.47324
PM7_Electronic_Energy_ev-41751.36694
PM7_Dipole_Debye4.98327
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.207
PM7_LUMO_Energy_ev-1.077
PM7_COSMO_Area_square_ang359.1
PM7_COSMO_Volue_cubic_ang446.39
PM7_Electron_Affinity_ev1.077
PM7_Ionization_Energy_ev9.207
PM7_Energy_Gap_ev8.13
PM7_Global_Hardness_ev4.065
PM7_Global_Softness_ev0.24600246002460024
PM7_Chemical_Potential_ev-5.142
PM7_Electronigativity_ev5.142
PM7_Back_Donation_Energy_ev-1.01625
PM7_Electrophilicity_ev3.252172693726937
OPENEYE_Name1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxy-pyrrol-3-yl]-~{N}-methyl-methanamine
SMILESc1cc(cc(c1)S(=O)(=O)n2cc(c(c2c3ccc(cc3F)F)OC)CNC)F
Canonical_SMILESCNCc1cn(c(c1OC)c1ccc(cc1F)F)S(=O)(=O)c1cccc(c1)F
InChI1/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3
InChI_3D1S/C19H17F3N2O3S/c1-23-10-12-11-24(28(25,26)15-5-3-4-13(20)8-15)18(19(12)27-2)16-7-6-14(21)9-17(16)22/h3-9,11,23H,10H2,1-2H3
AuxInfo1/0/N:17,18,1,3,5,4,2,7,6,19,8,10,13,12,15,9,14,16,11,26,25,27,21,20,22,23,24,28/E:(25,26)/CRV:28.6/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;d8;s10;s4d6;s3d7;s6d9;d5s7;s9d11;;;s10;s8s16;s17s19;;;s11s18;s12;s13;s14;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:1.3629,5.0568,0;3.1859,2.4738,0;.4947,5.553,0;4.1374,2.7815,0;1.3645,4.0516,0;4.676,1.1321,0;-.3705,4.049,0;-.3065,.9518,0;2.9784,1.4902,0;;1.0015,0,0;4.8835,2.1157,0;-.3721,5.0542,0;3.7224,.8144,0;.4977,3.5426,0;1.3133,.9518,0;-2.1721,-1.5107,0;1.1805,-1.7228,0;-.5888,-.8082,0;.5008,1.5426,0;-1.1777,-1.6165,0;1.4993,2.5441,0;-.5007,2.5411,0;1.5883,-.8097,0;5.8336,2.4276,0;-1.2381,5.5541,0;3.516,-.164,0;.4993,2.5426,0;1.7952,5.3081,0;2.8143,2.8083,0;.4939,6.053,0;4.2406,3.2708,0;1.7986,3.8036,0;5.0491,.7993,0;-.8039,3.7996,0;-.7821,1.1061,0;-2.225,-2.0078,0;-2.1192,-1.0135,0;-2.6693,-1.4577,0;1.637,-1.9267,0;.7239,-1.5189,0;.9766,-2.1793,0;-.1847,-1.1027,0;-.993,-.5138,0;-.9749,-2.0735,0;
DuplicatesDB16078_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16078_p0.sdf