| DB12204_p0_t1 (9949) |
| Formula | C23H26N5O2 |
| MW | 404.49 |
| InChIKey | XUTLOCQNGLJNSA-VQOKBLKANA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.68 |
| logP | 4.86918 |
| PSA | 110.4 |
| MR | 119.429 |
| ABS | 0.56 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -25.01877 |
| PM7_Total_Energy_ev | -4698.19924 |
| PM7_Electronic_Energy_ev | -41102.65741 |
| PM7_Dipole_Debye | 15.45696 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.764 |
| PM7_LUMO_Energy_ev | 1.726 |
| PM7_COSMO_Area_square_ang | 426.32 |
| PM7_COSMO_Volue_cubic_ang | 518.75 |
| PM7_Electron_Affinity_ev | -1.726 |
| PM7_Ionization_Energy_ev | 4.764 |
| PM7_Energy_Gap_ev | 6.49 |
| PM7_Global_Hardness_ev | 3.245 |
| PM7_Global_Softness_ev | 0.3081664098613251 |
| PM7_Chemical_Potential_ev | -1.519 |
| PM7_Electronigativity_ev | 1.519 |
| PM7_Back_Donation_Energy_ev | -0.81125 |
| PM7_Electrophilicity_ev | 0.3555255778120185 |
| OPENEYE_Name | (~{E})-6-[3-[[(~{E})-~{N}'-~{tert}-butyl-~{N}-cyano-carbamimidoyl]amino]phenyl]-6-(3-pyridyl)hex-5-enoate |
| SMILES | C(#N)NC(=NC(C)(C)C)Nc1cccc(c1)C(=CCCCC(=O)[O-])c2cccnc2 |
| Canonical_SMILES | N#CN/C(=N/C(C)(C)C)/Nc1cccc(c1)/C(=CCCCC(=O)O)/c1cccnc1 |
| InChI | 1/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/p-1/fC23H26N5O2/h26-27H/q-1 |
| InChI_3D | 1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+ |
| AuxInfo | 1/1/N:17,18,19,20,22,2,3,4,5,6,13,21,8,7,9,1,10,11,12,14,15,16,23,24,25,27,28,26,29,30/E:(1,2,3)(29,30)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;;s3;;s4d7;s5d9;d6s7;;s10s11w13;;;;;;s13;s15;s20s21;s17s18s19;t1;d8s9;w16s23;s1s16;s12s16;s15;d15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/rC:-1.0942,-4.3874,0;3.2478,-2.8822,0;-.8675,.4975,0;3.2449,-1.8822,0;;2.3773,-3.3849,0;1.5098,-1.8823,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;1.5039,-2.8874,0;3.2485,.119,0;2.3818,-.3797,0;3.2543,4.119,0;.6378,-4.3874,0;1.5039,-6.8874,0;2.5039,-5.8874,0;.5039,-5.8874,0;3.25,1.119,0;3.2529,3.119,0;3.2514,2.119,0;1.5039,-5.8874,0;-1.9602,-3.8874,0;0,2.0104,0;1.5039,-4.8874,0;-.2282,-4.8874,0;.6378,-3.3874,0;2.389,4.6203,0;4.1211,4.6178,0;3.6812,-3.1316,0;-1.3001,.2469,0;3.6779,-1.6322,0;0,-.5,0;2.3788,-3.8848,0;1.0775,-1.631,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;1.0039,-6.8874,0;2.0039,-6.8874,0;1.5039,-7.3874,0;2.5039,-6.3874,0;2.5039,-5.3874,0;3.0039,-5.8874,0;.5039,-6.3874,0;.5039,-5.3874,0;.0039,-5.8874,0;2.75,1.1198,0;3.75,1.1183,0;3.7529,3.1183,0;2.7529,3.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;-.2282,-5.3874,0;.2048,-3.1374,0; |
| Duplicates | DB12204_p0_t1;DB12204_p7_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12204_p0_t1.sdf |