CompChem-Database: details for selected entry

DB13824 (11628)

FormulaC23H28O6
MW400.47
InChIKeyPTOJVMZPWPAXER-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms29
Number_Rings2
Number_Bonds58
Rotat_Bonds13
Unbranched_Chain6
Chiral_Centers4
ONatoms6
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.5
logP2.6032
PSA93.06
MR109.299
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-173.58935
PM7_Total_Energy_ev-4972.43606
PM7_Electronic_Energy_ev-43242.03764
PM7_Dipole_Debye4.3873
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.721
PM7_LUMO_Energy_ev-0.069
PM7_COSMO_Area_square_ang392.75
PM7_COSMO_Volue_cubic_ang525.19
PM7_Electron_Affinity_ev0.069
PM7_Ionization_Energy_ev8.721
PM7_Energy_Gap_ev8.652
PM7_Global_Hardness_ev4.326
PM7_Global_Softness_ev0.2311604253351826
PM7_Chemical_Potential_ev-4.395
PM7_Electronigativity_ev4.395
PM7_Back_Donation_Energy_ev-1.0815
PM7_Electrophilicity_ev2.2325502773925106
OPENEYE_Namemethyl 7-[(1~{S},2~{S},3~{S})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-4-phenoxy-but-1-enyl]-5-oxo-cyclopentyl]hepta-4,5-dienoate
SMILESC(=CCC1C(=O)CC(C1C=CC(COc2ccccc2)O)O)=CCCC(=O)OC
Canonical_SMILESCOC(=O)CCC=C=CC[C@@H]1C(=O)C[C@@H]([C@H]1/C=C/[C@@H](COc1ccccc1)O)O
InChI1/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3
InChI_3D1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2-,17+,19+,20+,22+/m1/s1
AuxInfo1/0/N:18,1,10,2,3,4,9,20,5,6,19,21,12,11,14,22,23,7,15,16,8,17,13,27,24,26,25,29,28/E:(5,6)(9,10)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;d1;d1;;w11;;s8;s8;s11s15;s14s16;;s9s15;s10;s13s20;;s12s22;d8;d13;s17;s23;s7s22;s13s18;s2;s3;s4;s5;s6;s9;s10;s11;s12;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;/rC:-8.2052,8.6612,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.0637,8.4498,0;-7.8019,7.7461,0;-8.6085,9.5762,0;-2.5981,6.2604,0;-2.5981,5.2604,0;-11.5908,9.9012,0;-4.1106,8.7572,0;-5.0681,7.4482,0;-4.1136,7.1354,0;-3.5267,7.9454,0;-11.7784,8.1793,0;-6.8078,7.6378,0;-9.6026,9.6846,0;-10.5967,9.7929,0;-.866,4.2604,0;-1.7321,4.7604,0;-5.8707,9.0403,0;-11.9941,10.8163,0;-2.223,9.1127,0;-2.2321,3.8944,0;0,3.7604,0;-12.1817,9.0944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.0974,7.3427,0;-8.313,9.9796,0;-2.1651,6.5104,0;-3.0311,5.0104,0;-4.3126,9.2146,0;-3.6766,9.0055,0;-5.1736,6.9595,0;-4.3176,6.6789,0;-3.1554,7.6105,0;-12.236,7.9777,0;-11.3209,8.381,0;-11.5768,7.7218,0;-6.7537,8.1348,0;-6.862,7.1407,0;-9.6567,9.1875,0;-9.5484,10.1816,0;-10.5425,10.2899,0;-10.6508,9.2958,0;-.616,4.6934,0;-1.116,3.8274,0;-1.4821,5.1934,0;-1.7479,8.9569,0;-2.7321,3.8944,0;
DuplicatesDB13824
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13824.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13824.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13824.sdf