CompChem-Database: details for selected entry

DB13618 (11393)

FormulaC18H16O3
MW280.32
InChIKeySFBODOKJTYAUCM-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms37
Number_Heavy_Atoms21
Number_Rings3
Number_Bonds39
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.99
logP4.2472
PSA39.44
MR84.026
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-61.37278
PM7_Total_Energy_ev-3311.97216
PM7_Electronic_Energy_ev-22663.9601
PM7_Dipole_Debye4.9564
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.206
PM7_LUMO_Energy_ev-0.625
PM7_COSMO_Area_square_ang310.09
PM7_COSMO_Volue_cubic_ang335.91
PM7_Electron_Affinity_ev0.625
PM7_Ionization_Energy_ev9.206
PM7_Energy_Gap_ev8.581
PM7_Global_Hardness_ev4.2905
PM7_Global_Softness_ev0.23307306840694558
PM7_Chemical_Potential_ev-4.9155
PM7_Electronigativity_ev4.9155
PM7_Back_Donation_Energy_ev-1.072625
PM7_Electrophilicity_ev2.8157720836732314
OPENEYE_Name7-isopropoxy-3-phenyl-chromen-4-one
SMILESc1ccc(cc1)c2coc3cc(ccc3c2=O)OC(C)C
Canonical_SMILESCC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB13618
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