CompChem-Database: details for selected entry

CHEMBL100472 (490)

FormulaC18H12F7NO2
MW407.3
InChIKeyQGLZVQBCJNWVOJ-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms40
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds42
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP4.06
logP4.4618
PSA31.23
MR85.657
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-349.59762
PM7_Total_Energy_ev-6408.64031
PM7_Electronic_Energy_ev-43992.60633
PM7_Dipole_Debye7.61285
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.231
PM7_LUMO_Energy_ev-1.05
PM7_COSMO_Area_square_ang342.22
PM7_COSMO_Volue_cubic_ang411.81
PM7_Electron_Affinity_ev1.05
PM7_Ionization_Energy_ev9.231
PM7_Energy_Gap_ev8.181
PM7_Global_Hardness_ev4.0905
PM7_Global_Softness_ev0.2444688913335778
PM7_Chemical_Potential_ev-5.1405
PM7_Electronigativity_ev5.1405
PM7_Back_Donation_Energy_ev-1.022625
PM7_Electrophilicity_ev3.2300134763476347
OPENEYE_Name1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
SMILESc1cc2c(cc1C(C(F)(F)F)(F)F)C(=CC(O2)(CF)CF)n3ccccc3=O
Canonical_SMILESFCC1(CF)Oc2ccc(cc2C(=C1)n1ccccc1=O)C(C(F)(F)F)(F)F
InChI1/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2
InChI_3D1S/C18H12F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h1-8H,9-10H2
AuxInfo1/0/N:7,9,8,1,2,11,3,10,15,16,5,4,12,6,13,14,17,18,22,23,24,25,26,27,28,19,20,21/E:(9,10)(19,20)(21,22)(23,24,25)/rA:40nCCCCCCCCCCCCCCCCCCNOOFFFFFFFHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;;d9;s4d10;s8;s10;s14;s14;s5;s17;s11s12s13;d13;s6s14;s15;s16;s17;s17;s18;s18;s18;s1;s2;s3;s7;s8;s9;s10;s11;s15;s15;s16;s16;/rC:2.6067,5.2621,0;1.7401,5.7726,0;1.7346,3.761,0;.868,4.26,0;2.604,4.2564,0;.8693,5.2669,0;;-.8675,.4975,0;.8675,.4975,0;-.8721,4.2624,0;.8675,1.5027,0;0,3.7604,0;-.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;3.4679,3.7528,0;4.3318,3.2492,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;-1.811,7.8536,0;-3.5792,4.7939,0;2.9643,2.8889,0;3.9715,4.6167,0;3.8282,2.3853,0;4.8354,4.1131,0;5.1957,2.7456,0;3.0412,5.5096,0;1.7417,6.2726,0;1.7335,3.261,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3052,4.0124,0;1.3012,1.7514,0;-1.9389,6.7429,0;-.9992,7.0849,0;-2.6807,5.4593,0;-2.5078,4.4744,0;
DuplicatesCHEMBL100472
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100472.sdf