| ChEBI178473_s0_p7 (94611) |
| Formula | C18H35NO9P |
| MW | 440.45 |
| InChIKey | OBMNLLRGDUINGE-MVAXRDTENA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 65 |
| Rotat_Bonds | 23 |
| Unbranched_Chain | 11 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.49 |
| logP | 1.6401 |
| PSA | 177.04 |
| MR | 108.819 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -553.25551 |
| PM7_Total_Energy_ev | -5709.5732 |
| PM7_Electronic_Energy_ev | -48791.7156 |
| PM7_Dipole_Debye | 13.85404 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.928 |
| PM7_LUMO_Energy_ev | 2.939 |
| PM7_COSMO_Area_square_ang | 433.58 |
| PM7_COSMO_Volue_cubic_ang | 521.37 |
| PM7_Electron_Affinity_ev | -2.939 |
| PM7_Ionization_Energy_ev | 5.928 |
| PM7_Energy_Gap_ev | 8.867 |
| PM7_Global_Hardness_ev | 4.4335 |
| PM7_Global_Softness_ev | 0.22555543024698319 |
| PM7_Chemical_Potential_ev | -1.4945 |
| PM7_Electronigativity_ev | 1.4945 |
| PM7_Back_Donation_Energy_ev | -1.108375 |
| PM7_Electrophilicity_ev | 0.251892438254201 |
| OPENEYE_Name | (2~{S})-2-azaniumyl-3-[[(2~{R})-3-dodecanoyloxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate |
| SMILES | C(=O)(CCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O |
| Canonical_SMILES | CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O |
| InChI | 1/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/p-1/fC18H35NO9P/h19H/q-1 |
| InChI_3D | 1S/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/p+1/t15-,16+/m1/s1 |
| AuxInfo | 1/1/N:3,5,7,9,11,13,12,10,8,6,4,15,16,14,18,17,1,2,19,24,20,21,23,22,25,26,28,27,29/E:(22,23)(24,25)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;;;;s2s14;s15s16;s17;d1;d2;;s2;s18;;s1s15;s14;s16;d22s25s27s28;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;s19;/rC:;4.366,7.2942,0;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;-.799,2.8481,0;4.25,9.0933,0; |
| Duplicates | ChEBI178473_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178473_s0_p7.sdf |