DB01125_t0 (1317) |
Formula | C16H12O3 |
MW | 252.27 |
InChIKey | XRCFXMGQEVUZFC-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 19 |
Number_Rings | 3 |
Number_Bonds | 33 |
Rotat_Bonds | 2 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.52 |
logP | 2.858 |
PSA | 43.37 |
MR | 70.889 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -46.87896 |
PM7_Total_Energy_ev | -3011.86872 |
PM7_Electronic_Energy_ev | -19318.9666 |
PM7_Dipole_Debye | 3.29498 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.975 |
PM7_LUMO_Energy_ev | -1.294 |
PM7_COSMO_Area_square_ang | 273.11 |
PM7_COSMO_Volue_cubic_ang | 295.5 |
PM7_Electron_Affinity_ev | 1.294 |
PM7_Ionization_Energy_ev | 8.975 |
PM7_Energy_Gap_ev | 7.681 |
PM7_Global_Hardness_ev | 3.8405 |
PM7_Global_Softness_ev | 0.2603827626611118 |
PM7_Chemical_Potential_ev | -5.1345 |
PM7_Electronigativity_ev | 5.1345 |
PM7_Back_Donation_Energy_ev | -0.960125 |
PM7_Electrophilicity_ev | 3.432247135789611 |
OPENEYE_Name | 2-(4-methoxyphenyl)indane-1,3-dione |
SMILES | c1ccc2c(c1)C(=O)C(C2=O)c3ccc(cc3)OC |
Canonical_SMILES | COc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2 |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/0/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; |
Duplicates | DB01125_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 |