| ChEBI180529_s0_p0 (96346) |
| Formula | C23H28N2O6 |
| MW | 428.48 |
| InChIKey | TTZWEOINXHJHCY-LQFNOIFHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 63 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 8 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.92 |
| logP | 2.1556 |
| PSA | 86.33 |
| MR | 119.458 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -193.50572 |
| PM7_Total_Energy_ev | -5346.41183 |
| PM7_Electronic_Energy_ev | -49858.84041 |
| PM7_Dipole_Debye | 5.67343 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.879 |
| PM7_LUMO_Energy_ev | -0.417 |
| PM7_COSMO_Area_square_ang | 392.47 |
| PM7_COSMO_Volue_cubic_ang | 504.25 |
| PM7_Electron_Affinity_ev | 0.417 |
| PM7_Ionization_Energy_ev | 8.879 |
| PM7_Energy_Gap_ev | 8.462 |
| PM7_Global_Hardness_ev | 4.231 |
| PM7_Global_Softness_ev | 0.2363507445048452 |
| PM7_Chemical_Potential_ev | -4.648 |
| PM7_Electronigativity_ev | 4.648 |
| PM7_Back_Donation_Energy_ev | -1.05775 |
| PM7_Electrophilicity_ev | 2.5530493973056014 |
| OPENEYE_Name | methyl (1~{S},4~{a}~{S},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-6',7'-dimethoxy-1-methyl-2'-oxo-spiro[1,4~{a},5,5~{a},7,8,10,10~{a}-octahydropyrano[3,4-f]indolizine-6,3'-indoline]-4-carboxylate |
| SMILES | c1cc(c(c2c1C3(C(=O)N2)CCN4C3CC5C(=COC(C5C4)C)C(=O)OC)OC)OC |
| Canonical_SMILES | COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]1N(C2)CC[C@]21C(=O)Nc1c2ccc(c1OC)OC)C |
| InChI | 1/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/f/h24H |
| InChI_3D | 1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14+,18+,23-/m0/s1 |
| AuxInfo | 1/1/N:20,21,22,23,1,2,11,13,12,14,7,18,15,16,8,3,5,17,4,6,10,9,19,24,25,27,26,29,30,31,28/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;;s8;;;s11;;s8s12;s14s15;s12;s16;s3s9s11s17;s18;;;;s4s9;s13s14s17;d9;d10;s7s18;s5s21;s6s22;s10s23;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;-2.6895,1.512,0;-1.8805,.9242,0;2.5827,.3364,0;-1.985,-.0703,0;2.3383,1.4863,0;-.158,.7431,0;1.8383,2.3523,0;.0511,2.7322,0;-.967,1.3309,0;-.8624,2.3255,0;.7556,1.1499,0;-1.6715,2.9132,0;1.6691,.7431,0;-2.2307,3.7423,0;-1.5,-2.5981,0;2.5,-2.5981,0;-3.0031,-1.4716,0;2.4781,-.6581,0;.8601,2.1444,0;3.4487,.8364,0;-1.176,-.6581,0;-2.585,2.5065,0;-.5,-2.5981,0;1.5,-2.5981,0;-2.8986,-.4771,0;-.25,.433,0;-1,-.866,0;-3.1463,1.3086,0;2.7428,1.7802,0;2.6728,1.1147,0;.1216,.3286,0;-.5176,.3958,0;1.6838,2.8278,0;2.295,2.5557,0;-.2285,3.1467,0;.4108,3.0795,0;-1.3715,1.6248,0;-.4579,2.0316,0;1.1886,1.3999,0;-1.3118,3.2606,0;-2.6452,3.4627,0;-1.8161,4.0219,0;-2.5103,4.1568,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.5004,-1.4193,0;-2.5059,-1.5239,0;-3.0554,-1.9688,0;2.8497,-.9927,0; |
| Duplicates | ChEBI180529_s0_p0;ChEBI182435_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180529_s0_p0.sdf |