DB13618 (11393) |
Formula | C18H16O3 |
MW | 280.32 |
InChIKey | SFBODOKJTYAUCM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 21 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.99 |
logP | 4.2472 |
PSA | 39.44 |
MR | 84.026 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -61.37278 |
PM7_Total_Energy_ev | -3311.97216 |
PM7_Electronic_Energy_ev | -22663.9601 |
PM7_Dipole_Debye | 4.9564 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.206 |
PM7_LUMO_Energy_ev | -0.625 |
PM7_COSMO_Area_square_ang | 310.09 |
PM7_COSMO_Volue_cubic_ang | 335.91 |
PM7_Electron_Affinity_ev | 0.625 |
PM7_Ionization_Energy_ev | 9.206 |
PM7_Energy_Gap_ev | 8.581 |
PM7_Global_Hardness_ev | 4.2905 |
PM7_Global_Softness_ev | 0.23307306840694558 |
PM7_Chemical_Potential_ev | -4.9155 |
PM7_Electronigativity_ev | 4.9155 |
PM7_Back_Donation_Energy_ev | -1.072625 |
PM7_Electrophilicity_ev | 2.8157720836732314 |
OPENEYE_Name | 7-isopropoxy-3-phenyl-chromen-4-one |
SMILES | c1ccc(cc1)c2coc3cc(ccc3c2=O)OC(C)C |
Canonical_SMILES | CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C |
InChI | 1/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 |
InChI_3D | 1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 |
AuxInfo | 1/0/N:16,17,1,2,3,4,5,7,6,8,13,18,9,12,10,14,11,15,19,20,21/E:(1,2)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9d13;s10s14;;;s16s17;d15;s11s13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;s17;s18;/rC:6.0791,-1.5158,0;5.2132,-2.016,0;6.0847,-.5157,0;4.344,-1.5111,0;5.2155,-.0108,0;.868,-.4978,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-2.5966,.4979,0;-2.2346,1.865,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.5115,-1.7669,0;5.2126,-2.516,0;6.5188,-.2675,0;3.9111,-1.7612,0;5.2184,.4892,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;-2.3453,.0657,0;-2.8479,.9302,0;-3.0288,.2466,0;-1.8024,2.1163,0;-2.6669,1.6137,0;-2.4859,2.2973,0;-1.4807,.5682,0; |
Duplicates | DB13618 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13618.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13618.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13618.sdf |