CompChem-Database: details for selected entry

CHEMBL5199580 (2542559)

FormulaC20H15F2NO5
MW387.34
InChIKeyIUGSFLUODWDPIN-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms43
Number_Heavy_Atoms28
Number_Rings5
Number_Bonds47
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP2.23
logP3.8825
PSA87.05
MR102.839
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-212.22453
PM7_Total_Energy_ev-5251.8535
PM7_Electronic_Energy_ev-38913.8345
PM7_Dipole_Debye8.32492
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.86
PM7_LUMO_Energy_ev-1.385
PM7_COSMO_Area_square_ang350.83
PM7_COSMO_Volue_cubic_ang407.11
PM7_Electron_Affinity_ev1.385
PM7_Ionization_Energy_ev8.86
PM7_Energy_Gap_ev7.475
PM7_Global_Hardness_ev3.7375
PM7_Global_Softness_ev0.26755852842809363
PM7_Chemical_Potential_ev-5.1225
PM7_Electronigativity_ev5.1225
PM7_Back_Donation_Energy_ev-0.934375
PM7_Electrophilicity_ev3.51036872909699
OPENEYE_Name7-[[(1~{S})-3,3-difluoropyrrolidin-1-yl]methyl]-3,8-dihydroxy-benzofuro[3,2-c]chromen-6-one
SMILESc1cc(cc2c1c3c(c4c(c(ccc4o3)O)CN5CCC(C5)(F)F)c(=O)o2)O
Canonical_SMILESOc1ccc2c(c1)oc(=O)c1c2oc2c1c(CN1CCC(C1)(F)F)c(cc2)O
InChI1/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2
InChI_3D1S/C20H15F2NO5/c21-20(22)5-6-23(9-20)8-12-13(25)3-4-14-16(12)17-18(27-14)11-2-1-10(24)7-15(11)28-19(17)26/h1-4,7,24-25H,5-6,8-9H2
AuxInfo1/0/N:3,1,4,2,16,17,5,20,18,12,7,9,13,10,11,6,8,14,15,19,27,28,21,25,26,22,23,24/E:(21,22)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOOOFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s6;s6;s2d6;s5d7;s3d5;s4d9;s7d8;s8;;s16;;s16s18;s9;s17s18s20;d15;s10s14;s11s15;s12;s13;s19;s19;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s20;s20;s25;s26;/rC:3.9892,6.5682,0;.4985,5.5673,0;4.8525,7.0761,0;-.3797,5.0624,0;5.7342,5.5728,0;1.3703,4.0469,0;3.9952,5.5682,0;3.1214,4.0495,0;.4977,3.5426,0;1.3733,5.0603,0;4.8674,5.0678,0;5.7303,6.5781,0;-.3778,4.045,0;3.1231,5.0629,0;3.9967,3.5435,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;3.9961,2.5435,0;2.2415,5.5757,0;4.8744,4.0494,0;6.5934,7.0831,0;-1.2427,3.5431,0;1.9793,-.2095,0;.8962,-.9944,0;3.5544,6.8151,0;.4994,6.0673,0;4.8485,7.5761,0;-.8127,5.3124,0;6.1682,5.3245,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;6.5906,7.5831,0;-1.2415,3.0431,0;
DuplicatesCHEMBL5199580
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199580.sdf