| CHEMBL5195216_p0_t0 (2537902) |
| Formula | C23H23N5O3 |
| MW | 417.47 |
| InChIKey | UJFIKRCFDAMOMY-PWIKPTQSNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 5 |
| Number_Bonds | 58 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.53 |
| logP | 2.3731 |
| PSA | 78.43 |
| MR | 132.492 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 40.16151 |
| PM7_Total_Energy_ev | -4949.08153 |
| PM7_Electronic_Energy_ev | -40598.22058 |
| PM7_Dipole_Debye | 6.41257 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.9 |
| PM7_LUMO_Energy_ev | -1.188 |
| PM7_COSMO_Area_square_ang | 433.85 |
| PM7_COSMO_Volue_cubic_ang | 482.86 |
| PM7_Electron_Affinity_ev | 1.188 |
| PM7_Ionization_Energy_ev | 7.9 |
| PM7_Energy_Gap_ev | 6.712 |
| PM7_Global_Hardness_ev | 3.356 |
| PM7_Global_Softness_ev | 0.29797377830750893 |
| PM7_Chemical_Potential_ev | -4.544 |
| PM7_Electronigativity_ev | 4.544 |
| PM7_Back_Donation_Energy_ev | -0.839 |
| PM7_Electrophilicity_ev | 3.0762717520858165 |
| OPENEYE_Name | (4~{Z})-4-(1,4-benzodioxin-3-ylmethylene)-2-[4-(4-methylpiperazin-1-yl)anilino]-1~{H}-imidazol-5-one |
| SMILES | c1ccc2c(c1)OC=C(O2)C=C3C(=O)NC(=N3)Nc4ccc(cc4)N5CCN(CC5)C |
| Canonical_SMILES | CN1CCN(CC1)c1ccc(cc1)NC1=N/C(=CC2=COc3c(O2)cccc3)/C(=O)N1 |
| 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/h2-9,14-15H,10-13H2,1H3,(H2,24,25,26,29)/f/h24,26H |
| InChI_3D | 1S/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/h2-9,14-15H,10-13H2,1H3,(H2,24,25,26,29)/b19-14- |
| AuxInfo | 1/1/N:23,1,2,7,8,5,6,3,4,21,22,19,20,18,13,10,9,14,15,11,12,16,17,28,24,25,27,26,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;d13;;s15;;s14w15;;;s19;s20;;s15d17;s16s17;s9s19s20;s21s22s23;s10s17;d16;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s25;s28;/rC:6.263,-9.4003,0;5.2628,-9.5053,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.6774,-8.4841,0;4.6771,-8.6941,0;.8674,-1.4976,0;.8674,-3.508,0;6.0818,-7.674,0;5.0815,-7.7777,0;5.9026,-5.9455,0;4.9022,-6.0493,0;3.3199,-5.3448,0;2.8187,-6.2102,0;1.7334,-5.008,0;4.3144,-5.2402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;2.6489,-4.6015,0;1.8394,-6.0068,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;3.227,-7.123,0;6.4954,-6.7604,0;4.4948,-6.9678,0;6.5557,-9.8057,0;5.0588,-9.9618,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1747,-8.4319,0;4.1799,-8.7465,0;6.1061,-5.4889,0;4.5178,-4.7835,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.4688,-6.3425,0;.4344,-4.758,0; |
| Duplicates | CHEMBL5195216_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195216_p0_t0.sdf |