| DB07351_s0 (6783) |
| Formula | C21H25N2O8P |
| MW | 464.41 |
| InChIKey | ICACWKLCNCPHAM-RMAAQMLQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 16 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.08 |
| logP | 3.0547 |
| PSA | 161.07 |
| MR | 114.511 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -357.40431 |
| PM7_Total_Energy_ev | -5830.01932 |
| PM7_Electronic_Energy_ev | -50486.77197 |
| PM7_Dipole_Debye | 2.91264 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.558 |
| PM7_LUMO_Energy_ev | -0.437 |
| PM7_COSMO_Area_square_ang | 420.08 |
| PM7_COSMO_Volue_cubic_ang | 540.32 |
| PM7_Electron_Affinity_ev | 0.437 |
| PM7_Ionization_Energy_ev | 9.558 |
| PM7_Energy_Gap_ev | 9.121 |
| PM7_Global_Hardness_ev | 4.5605 |
| PM7_Global_Softness_ev | 0.2192742023900888 |
| PM7_Chemical_Potential_ev | -4.9975 |
| PM7_Electronigativity_ev | 4.9975 |
| PM7_Back_Donation_Energy_ev | -1.140125 |
| PM7_Electrophilicity_ev | 2.7381872875781164 |
| OPENEYE_Name | (2~{S})-2-[[[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]amino]methyl-hydroxy-phosphoryl]oxy-3-phenyl-propanoic acid |
| SMILES | c1ccc(cc1)CC(C(=O)O)OP(=O)(CNC(=O)C(C)NC(=O)OCc2ccccc2)O |
| Canonical_SMILES | O=C(N[C@H](C(=O)NC[P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)OCc1ccccc1 |
| InChI | 1/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/f/h22-23,25,28H |
| InChI_3D | 1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,5,6,7,8,9,10,17,18,19,20,11,12,21,13,14,15,22,23,24,25,28,26,27,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(25,26)(28,29)/F:16,1,2,3,4,5,6,7,8,9,10,17,18,19,20,11,12,21,13,14,15,22,23,24,28,25,26,29,27,30,31,32/E:(4,5)(6,7)(8,9)(10,11)/rA:57cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s12;;s13s16;s14s17;s13s19;s15s20;d13;d14;d15;;s14;;s15s18;s21;s19d27s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s28;s29;/rC:;9.8391,-1.3608,0;-.8675,.4975,0;.8675,.4975,0;9.842,-.3608,0;8.9745,-1.8634,0;-.8675,1.5027,0;.8675,1.5027,0;8.9715,.1418,0;8.104,-1.3608,0;0,2.0104,0;8.0981,-.3556,0;4.5,3.1444,0;0,5.0104,0;6.366,1.6444,0;6.5,3.1444,0;0,3.0104,0;7.2321,.1444,0;3,4.0104,0;5.5,3.1444,0;0,4.0104,0;4,4.0104,0;5.5,2.1444,0;4,2.2783,0;.866,5.5104,0;7.2321,2.1444,0;2,5.0104,0;-.866,5.5104,0;2,3.0104,0;6.366,.6444,0;1,4.0104,0;2,4.0104,0;0,-.5,0;10.2721,-1.6108,0;-1.3001,.2469,0;1.3001,.2469,0;10.2754,-.1114,0;8.9753,-2.3634,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.973,.6418,0;7.6717,-1.612,0;6.5,2.6444,0;6.5,3.6444,0;7,3.1444,0;-.5,3.0104,0;.5,3.0104,0;7.4821,.5774,0;6.9821,-.2886,0;3,4.5104,0;3,3.5104,0;5.5,3.6444,0;-.5,4.0104,0;4.25,4.4434,0;5.067,1.8944,0;-.866,6.0104,0;1.567,2.7604,0; |
| Duplicates | DB07351_s0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07351_s0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07351_s0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07351_s0.sdf |