CompChem-Database: details for selected entry

ChEBI109 (9)

FormulaC20H20O4
MW324.38
InChIKeyUUJBHSNXZMGYBT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms24
Number_Rings4
Number_Bonds47
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers1
ONatoms4
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.66
logP4.0007
PSA58.92
MR93.247
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-123.33602
PM7_Total_Energy_ev-3907.5953
PM7_Electronic_Energy_ev-29257.04374
PM7_Dipole_Debye4.80906
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.71
PM7_LUMO_Energy_ev-0.514
PM7_COSMO_Area_square_ang338.39
PM7_COSMO_Volue_cubic_ang380.44
PM7_Electron_Affinity_ev0.514
PM7_Ionization_Energy_ev8.71
PM7_Energy_Gap_ev8.196
PM7_Global_Hardness_ev4.098
PM7_Global_Softness_ev0.2440214738897023
PM7_Chemical_Potential_ev-4.612
PM7_Electronigativity_ev4.612
PM7_Back_Donation_Energy_ev-1.0245
PM7_Electrophilicity_ev2.595234748657882
OPENEYE_Name6-[(3~{R})-7-hydroxychroman-3-yl]-2,2-dimethyl-chromen-5-ol
SMILESc1cc2c(c(c1C3Cc4ccc(cc4OC3)O)O)C=CC(O2)(C)C
Canonical_SMILESOc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C
InChI1/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3
InChI_3D1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
AuxInfo1/0/N:19,20,2,4,1,3,13,14,15,5,16,7,17,11,8,6,9,10,12,18,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2;s1;s3d6;s5d7;s4d5;s6d8;s6;d13;s7;;s8s15s16;s14;s18;s18;s10s16;s9s18;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s23;s24;/rC:0,1.0057,0;-3.7911,-2.2419,0;.868,1.5138,0;-4.7776,-2.0747,0;-4.486,-.3542,0;1.736,-.0012,0;-3.1481,-1.4761,0;;1.7374,1.0057,0;-3.4946,-.5307,0;-5.125,-1.1309,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.1614,-1.6478,0;-1.8609,.0683,0;-1.5143,-.8772,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.8548,.2432,0;2.6052,1.5109,0;-6.111,-.9638,0;.8675,-1.4978,0;-.4338,1.2544,0;-3.6186,-2.7113,0;.8678,2.0138,0;-5.097,-2.4593,0;-4.6589,.115,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.7283,-1.8976,0;-2.3318,-2.1179,0;-1.8614,.5683,0;-1.3687,.1559,0;-1.1927,-1.26,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-6.4298,-1.3489,0;1.3004,-1.748,0;
DuplicatesChEBI109
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI109.sdf