| ChEBI188570_t0 (102874) |
| Formula | C24H33NO6 |
| MW | 431.53 |
| InChIKey | SPQDIDVJAZFBRL-LNNLXFCONA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 1 |
| Number_Bonds | 64 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.66 |
| logP | 5.7552 |
| PSA | 105.84 |
| MR | 122.127 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -229.71858 |
| PM7_Total_Energy_ev | -5351.13853 |
| PM7_Electronic_Energy_ev | -46495.83953 |
| PM7_Dipole_Debye | 9.45142 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.557 |
| PM7_LUMO_Energy_ev | -0.521 |
| PM7_COSMO_Area_square_ang | 470.47 |
| PM7_COSMO_Volue_cubic_ang | 550.6 |
| PM7_Electron_Affinity_ev | 0.521 |
| PM7_Ionization_Energy_ev | 8.557 |
| PM7_Energy_Gap_ev | 8.036 |
| PM7_Global_Hardness_ev | 4.018 |
| PM7_Global_Softness_ev | 0.24888003982080636 |
| PM7_Chemical_Potential_ev | -4.539 |
| PM7_Electronigativity_ev | 4.539 |
| PM7_Back_Donation_Energy_ev | -1.0045 |
| PM7_Electrophilicity_ev | 2.5637781234444996 |
| OPENEYE_Name | methyl ~{N}-[(~{E},5~{R})-5-[5-[(2~{E},4~{E})-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxo-pyran-2-yl]hex-1-enyl]carbamate |
| SMILES | c1c(c(c(=O)oc1C(C)CCC=CNC(=O)OC)C(=O)C(=CC=C(C)CCCC)C)O |
| Canonical_SMILES | CCCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)[C@@H](CC/C=C/NC(=O)OC)C)C)/C |
| InChI | 1/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/f/h25H |
| InChI_3D | 1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1 |
| AuxInfo | 1/1/N:16,15,17,14,18,21,23,19,8,20,22,7,6,9,1,12,24,11,3,4,2,10,5,13,25,30,27,26,28,31,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;w8;s2;w6s10;w7;;s11;s12;;;;s8;s12;s16;s19;s20s21;s4s17s22;s9s13;d5;d10;d13;s4s5;s3;s13s18;s1;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s30;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-3.2273,-.6023,0;-2.7248,-1.4669,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-2.7197,-3.1989,0;3.25,1.119,0;5.8444,-1.3847,0;4.9719,-5.8835,0;-1.2376,2.8676,0;-2.7146,-4.931,0;-2.7299,.2651,0;4.9762,-2.8835,0;4.9733,-4.8835,0;-2.2324,1.1326,0;4.9748,-3.8835,0;-1.735,2.0001,0;-3.2222,-2.3344,0;1.735,2.0001,0;2.3803,-1.3797,0;-1.7197,-3.196,0;0,2.0104,0;0,-1,0;-3.2171,-4.0664,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-3.7273,-.6038,0;-2.2248,-1.4654,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4719,-5.8842,0;4.4719,-5.8827,0;4.9711,-6.3835,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-3.1468,-5.1823,0;-2.2823,-4.6797,0;-2.4633,-5.3633,0;-2.2961,.0164,0;-3.1636,.5139,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4733,-4.8827,0;5.4733,-4.8842,0;-1.7987,.8839,0;-2.6662,1.3814,0;5.4748,-3.8842,0;4.4748,-3.8827,0;-2.1687,2.2489,0;-3.7222,-2.3359,0;.433,-1.25,0; |
| Duplicates | ChEBI188570_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188570_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188570_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188570_t0.sdf |