| ChEBI182804 (97765) |
| Formula | C26H31N3O5 |
| MW | 465.55 |
| InChIKey | DMIIGSHOFYCWKW-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 6 |
| Number_Bonds | 70 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.49 |
| logP | 2.3317 |
| PSA | 102.34 |
| MR | 137.375 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -153.83932 |
| PM7_Total_Energy_ev | -5646.87908 |
| PM7_Electronic_Energy_ev | -57332.92863 |
| PM7_Dipole_Debye | 4.7117 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.539 |
| PM7_LUMO_Energy_ev | -0.216 |
| PM7_COSMO_Area_square_ang | 422.87 |
| PM7_COSMO_Volue_cubic_ang | 548.04 |
| PM7_Electron_Affinity_ev | 0.216 |
| PM7_Ionization_Energy_ev | 8.539 |
| PM7_Energy_Gap_ev | 8.323 |
| PM7_Global_Hardness_ev | 4.1615 |
| PM7_Global_Softness_ev | 0.24029796948215787 |
| PM7_Chemical_Potential_ev | -4.3775 |
| PM7_Electronigativity_ev | 4.3775 |
| PM7_Back_Donation_Energy_ev | -1.040375 |
| PM7_Electrophilicity_ev | 2.3023556710320796 |
| OPENEYE_Name | (1~{R},13~{S},16~{S},22~{S})-13-(1,1-dimethylallyl)-1,16-dihydroxy-7,7-dimethyl-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione |
| SMILES | c1cc2c(c3c1C4(CC5C(=O)N6CCCC6(C(=O)N5C4(N3)C(C=C)(C)C)O)O)C=CC(O2)(C)C |
| Canonical_SMILES | C=CC([C@]12Nc3c([C@]2(O)C[C@@H]2N1C(=O)[C@@]1(N(C2=O)CCC1)O)ccc1c3C=CC(O1)(C)C)(C)C |
| InChI | 1/C26H31N3O5/c1-6-22(2,3)26-24(32,14-17-20(30)28-13-7-11-25(28,33)21(31)29(17)26)16-8-9-18-15(19(16)27-26)10-12-23(4,5)34-18/h6,8-10,12,17,27,32-33H,1,7,11,13-14H2,2-5H3 |
| InChI_3D | 1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-17-20(30)28-13-7-11-25(28,33)21(31)29(17)26)16-8-9-18-15(19(16)27-26)10-12-23(4,5)34-18/h6,8-10,12,17,27,32-33H,1,7,11,13-14H2,2-5H3/t17-,24+,25-,26-/m0/s1 |
| AuxInfo | 1/0/N:11,24,25,22,23,12,13,1,2,7,14,8,16,15,3,4,17,6,5,9,10,26,19,18,20,21,27,28,29,30,31,33,34,32/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;d7;;;;d11;;s13;;s13;s9s15;s4s15;s8;s10s14;s18;s19;s19;;;s12s21s24s25;s5s21;s9s16s20;s10s17s21;d9;d10;s6s19;s18;s20;s1;s2;s7;s8;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s33;s34;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;0,1.7321,0;1.5,2.5981,0;1,3.4641,0;3.2518,-2.8116,0;4.2518,-1.0796,0;4.3624,2.0979,0;3.7746,1.2889,0;5.8345,-3.148,0;5.73,-2.1535,0;1.7737,-1.7377,0;4.9209,-3.5548,0;2.7518,-1.9456,0;1.6691,-.7431,0;0,3.4641,0;4.7518,-1.9456,0;2.5827,-.3364,0;-.9397,3.8061,0;.3039,5.1875,0;5.0949,.7821,0;4.5881,-.5382,0;4.1814,.3754,0;2.4781,.6581,0;4.2518,-2.8116,0;3.2518,-1.0796,0;2.7518,-3.6776,0;4.7518,-.2135,0;-.5,2.5981,0;.0704,-1.4549,0;5.7804,-.5298,0;-.25,-.433,0;-1,.866,0;2,2.5981,0;1.25,3.8971,0;4.1591,2.5547,0;4.8597,2.0457,0;3.2774,1.3412,0;6.3236,-3.0441,0;5.989,-3.6235,0;5.7822,-1.6562,0;6.23,-2.1535,0;1.7214,-2.2349,0;1.2737,-1.7377,0;5.1709,-3.9878,0;4.5164,-3.8486,0;2.4579,-2.3501,0;-1.1107,3.3363,0;-.7687,4.276,0;-1.4095,3.9771,0;.7963,5.1007,0;-.1885,5.2743,0;.3907,5.6799,0;4.8916,1.2389,0;5.2983,.3253,0;5.5517,.9855,0;5.0449,-.3348,0;4.1313,-.7415,0;4.7915,-.9949,0;2.8497,.9927,0;-.3341,-1.161,0;6.2777,-.5821,0; |
| Duplicates | ChEBI182804 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182804.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182804.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182804.sdf |