CompChem-Database: details for selected entry

DB01125_t0 (1317)

FormulaC16H12O3
MW252.27
InChIKeyXRCFXMGQEVUZFC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms31
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds33
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.52
logP2.858
PSA43.37
MR70.889
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-46.87896
PM7_Total_Energy_ev-3011.86872
PM7_Electronic_Energy_ev-19318.9666
PM7_Dipole_Debye3.29498
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.975
PM7_LUMO_Energy_ev-1.294
PM7_COSMO_Area_square_ang273.11
PM7_COSMO_Volue_cubic_ang295.5
PM7_Electron_Affinity_ev1.294
PM7_Ionization_Energy_ev8.975
PM7_Energy_Gap_ev7.681
PM7_Global_Hardness_ev3.8405
PM7_Global_Softness_ev0.2603827626611118
PM7_Chemical_Potential_ev-5.1345
PM7_Electronigativity_ev5.1345
PM7_Back_Donation_Energy_ev-0.960125
PM7_Electrophilicity_ev3.432247135789611
OPENEYE_Name2-(4-methoxyphenyl)indane-1,3-dione
SMILESc1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)OC
Canonical_SMILESCOc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2
InChI1/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
InChI_3D1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
AuxInfo1/0/N:16,1,2,3,4,5,6,7,8,11,12,9,10,15,13,14,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(17,18)/rA:31nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;s11s13s14;;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.9791,-.8609,0;3.8182,-2.1503,0;5.7262,-1.5335,0;4.5653,-2.8229,0;1.736,0,0;1.736,-1.0071,0;4.029,-1.1727,0;5.523,-2.5179,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.2172,-2.8779,0;3.0029,1.262,0;3.0028,-2.2695,0;6.2662,-3.187,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.0824,-.3717,0;3.3425,-2.3041,0;6.2012,-1.3775,0;4.4599,-3.3116,0;3.6573,-.169,0;7.0627,-2.4024,0;7.3718,-3.3534,0;7.6928,-2.7234,0;
DuplicatesDB01125_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01125_t0.sdf