| CHEMBL103075_m2_s0 (3177) |
| Formula | C19H29NO7P |
| MW | 414.41 |
| InChIKey | SGHLYPWBEXWOJR-KNAGUMQPNA-K |
| Entry_Date | 2023-09-01 |
| Net_Charge | -3 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 0 |
| Number_Bonds | 59 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.25 |
| logP | 3.7228 |
| PSA | 142.97 |
| MR | 108.871 |
| ABS | 0.56 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -292.55757 |
| PM7_Total_Energy_ev | -5154.34707 |
| PM7_Electronic_Energy_ev | -43762.43866 |
| PM7_Dipole_Debye | 27.86924 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | 1.948 |
| PM7_LUMO_Energy_ev | 8.059 |
| PM7_COSMO_Area_square_ang | 396.56 |
| PM7_COSMO_Volue_cubic_ang | 516.86 |
| PM7_Electron_Affinity_ev | -8.059 |
| PM7_Ionization_Energy_ev | -1.948 |
| PM7_Energy_Gap_ev | 6.111 |
| PM7_Global_Hardness_ev | 3.0555 |
| PM7_Global_Softness_ev | 0.3272786777941417 |
| PM7_Chemical_Potential_ev | 5.0035 |
| PM7_Electronigativity_ev | -5.0035 |
| PM7_Back_Donation_Energy_ev | -0.763875 |
| PM7_Electrophilicity_ev | 4.096712853870071 |
| OPENEYE_Name | (2~{S})-3-oxo-2-(phosphonatooxymethyl)-3-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propanoate |
| SMILES | C(=C(C)C)CCC(=CCCC(=CCNC(=O)C(C(=O)[O-])COP(=O)([O-])[O-])C)C |
| Canonical_SMILES | C/C(=CCNC(=O)[C@@H](C(=O)O)COP(=O)(O)O)/CC/C=C(CCC=C(C)C)/C |
| InChI | 1/C19H32NO7P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-18(21)17(19(22)23)13-27-28(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/p-3/fC19H29NO7P/h20H/q-3 |
| InChI_3D | 1S/C19H32NO7P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-18(21)17(19(22)23)13-27-28(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/b15-9+,16-11+/t17-/m0/s1 |
| AuxInfo | 1/1/N:9,10,11,12,13,14,1,16,2,17,3,15,18,4,5,6,19,7,8,20,24,21,25,22,23,26,27,28/E:(1,2)(22,23)(24,25,26)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCNO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s4;s4;s5;s6;s1;s2;s3;s5s13;s6s14;;s7s8s18;s7s15;s8;;;d7;d8;;s18;s22s23d26s27;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-1,3.4641,0;2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;2,3.4641,0;.5,6.0622,0;-.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;2.5,2.5981,0;-.5,.866,0;0,3.4641,0;2,5.1962,0;-1,1.7321,0;1,3.4641,0;-.866,6.4282,0;0,6.9282,0;1.5,6.0622,0;-1.5,7.7942,0;-3.4641,4.9282,0;-3.0981,6.2942,0;0,5.1962,0;0,8.6603,0;-2.0981,4.5622,0;-1.7321,5.9282,0;-2.5981,5.4282,0;.5,0,0;-1.25,3.8971,0;3,4.3301,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;2.933,2.8481,0;2.067,2.3481,0;2.75,2.1651,0;-.067,1.116,0;-.933,.616,0;0,3.9641,0;0,2.9641,0;1.567,4.9462,0;2.433,5.4462,0;-1.433,1.4821,0;-.567,1.9821,0;1,2.9641,0;1,3.9641,0;-.616,5.9952,0;-1.116,6.8612,0;.433,7.1782,0;1.75,6.4952,0; |
| Duplicates | CHEMBL103075_m2_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103075_m2_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103075_m2_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103075_m2_s0.sdf |