| CHEMBL5195216_p0_t1 (2537903) |
| Formula | C23H25N5O3 |
| MW | 419.48 |
| InChIKey | HUNHQWPEKPMGPK-SEUPDWOINA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 60 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.49 |
| logP | 2.8953 |
| PSA | 91.45 |
| MR | 134.795 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 383.29037 |
| PM7_Total_Energy_ev | -4960.83255 |
| PM7_Electronic_Energy_ev | -41651.02732 |
| PM7_Dipole_Debye | 32.23396 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.201 |
| PM7_LUMO_Energy_ev | -7.853 |
| PM7_COSMO_Area_square_ang | 438.37 |
| PM7_COSMO_Volue_cubic_ang | 492.3 |
| PM7_Electron_Affinity_ev | 7.853 |
| PM7_Ionization_Energy_ev | 12.201 |
| PM7_Energy_Gap_ev | 4.348 |
| PM7_Global_Hardness_ev | 2.174 |
| PM7_Global_Softness_ev | 0.45998160073597055 |
| PM7_Chemical_Potential_ev | -10.027 |
| PM7_Electronigativity_ev | 10.027 |
| PM7_Back_Donation_Energy_ev | -0.5435 |
| PM7_Electrophilicity_ev | 23.12344273229071 |
| OPENEYE_Name | (~{Z})-[4-(1,4-benzodioxin-3-ylmethyl)-5-oxo-imidazol-2-ylidene]-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]ammonium |
| SMILES | c1ccc2c(c1)OC=C(O2)CC3=NC(=[NH+]c4ccc(cc4)N5CC[NH+](CC5)C)NC3=O |
| Canonical_SMILES | C[N@@H+]1CCN(CC1)c1ccc(cc1)/[NH]=C1/NC(=O)C(=N1)CC1=COc2c(O1)cccc2 |
| InChI | 1/C23H23N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,15H,10-14H2,1H3,(H,24,26,29)/p+2/fC23H25N5O3/h24,26-27H/q+2 |
| InChI_3D | 1S/C23H24N5O3/c1-27-10-12-28(13-11-27)17-8-6-16(7-9-17)24-23-25-19(22(29)26-23)14-18-15-30-20-4-2-3-5-21(20)31-18/h2-9,15,24H,10-14H2,1H3,(H,26,29)/p+1/b24-23+ |
| AuxInfo | 1/1/N:22,1,2,7,8,5,6,3,4,20,21,18,19,23,13,10,9,14,15,11,12,16,17,27,24,25,28,26,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;d13;;s15;;;;s18;s19;;s14s15;d15s17;s16s17;s9s18s19;s10w17;s20s21s22;d16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s27;s28;/rC:8.7098,-3.9047,0;8.1186,-3.0912,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;8.3063,-4.8257,0;7.1239,-3.1987,0;.8674,-1.4976,0;.8674,-3.508,0;7.3056,-4.9252,0;6.7134,-4.1124,0;5.9012,-5.9485,0;5.309,-5.1357,0;3.3199,-5.3448,0;2.8187,-6.2102,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;4.3144,-5.2402,0;2.6489,-4.6015,0;1.8394,-6.0068,0;.8674,-.4976,0;.8674,-4.508,0;.8674,1.5126,0;3.227,-7.123,0;6.9035,-5.8438,0;5.719,-4.2183,0;9.2069,-3.851,0;8.3213,-2.6341,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;8.6002,-5.2302,0;6.83,-2.7941,0;5.698,-6.4054,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.3667,-5.7375,0;4.2622,-4.743,0;1.4688,-6.3425,0;.4344,-4.758,0;1.1895,1.895,0; |
| Duplicates | CHEMBL5195216_p0_t1;CHEMBL5195216_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t1.sdf |