DB13824 (11628) |
Formula | C23H28O6 |
MW | 400.47 |
InChIKey | PTOJVMZPWPAXER-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 57 |
Number_Heavy_Atoms | 29 |
Number_Rings | 2 |
Number_Bonds | 58 |
Rotat_Bonds | 13 |
Unbranched_Chain | 6 |
Chiral_Centers | 4 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.5 |
logP | 2.6032 |
PSA | 93.06 |
MR | 109.299 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -173.58935 |
PM7_Total_Energy_ev | -4972.43606 |
PM7_Electronic_Energy_ev | -43242.03764 |
PM7_Dipole_Debye | 4.3873 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.721 |
PM7_LUMO_Energy_ev | -0.069 |
PM7_COSMO_Area_square_ang | 392.75 |
PM7_COSMO_Volue_cubic_ang | 525.19 |
PM7_Electron_Affinity_ev | 0.069 |
PM7_Ionization_Energy_ev | 8.721 |
PM7_Energy_Gap_ev | 8.652 |
PM7_Global_Hardness_ev | 4.326 |
PM7_Global_Softness_ev | 0.2311604253351826 |
PM7_Chemical_Potential_ev | -4.395 |
PM7_Electronigativity_ev | 4.395 |
PM7_Back_Donation_Energy_ev | -1.0815 |
PM7_Electrophilicity_ev | 2.2325502773925106 |
OPENEYE_Name | methyl 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 |
SMILES | C(=CCC1C(=O)CC(C1C=CC(COc2ccccc2)O)O)=CCCC(=O)OC |
Canonical_SMILES | COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@@H]([C@H]1/C=C/[C@@H](COc1ccccc1)O)O |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/0/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; |
Duplicates | DB13824 |
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 |