| CHEMBL101135 (1212) |
| Formula | C28H26N2O3 |
| MW | 438.53 |
| InChIKey | BHMZJUVAVWRNLN-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.05 |
| logP | 4.4099 |
| PSA | 64.09 |
| MR | 130.734 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -21.88345 |
| PM7_Total_Energy_ev | -5047.05185 |
| PM7_Electronic_Energy_ev | -49310.46044 |
| PM7_Dipole_Debye | 4.90622 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.241 |
| PM7_LUMO_Energy_ev | -0.143 |
| PM7_COSMO_Area_square_ang | 411.03 |
| PM7_COSMO_Volue_cubic_ang | 545.65 |
| PM7_Electron_Affinity_ev | 0.143 |
| PM7_Ionization_Energy_ev | 9.241 |
| PM7_Energy_Gap_ev | 9.098 |
| PM7_Global_Hardness_ev | 4.549 |
| PM7_Global_Softness_ev | 0.21982853374367992 |
| PM7_Chemical_Potential_ev | -4.692 |
| PM7_Electronigativity_ev | 4.692 |
| PM7_Back_Donation_Energy_ev | -1.13725 |
| PM7_Electrophilicity_ev | 2.419747636843262 |
| OPENEYE_Name | 5-methyl-1-[(~{Z})-4-trityloxybut-2-enyl]pyrimidine-2,4-dione |
| SMILES | c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC=CCn4cc(c(=O)[nH]c4=O)C |
| Canonical_SMILES | Cc1cn(C/C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O |
| InChI | 1/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/f/h29H |
| InChI_3D | 1S/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11- |
| AuxInfo | 1/1/N:25,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,26,27,19,20,16,17,18,21,22,28,29,30,31,32,33/E:(2,3,4)(5,6,7,8,9,10)(13,14,15,16,17,18)(23,24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;s20;;;w23;s20;s23;s24;s16s17s18;s21s22;s19s22s26;d21;d22;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s23;s24;s25;s25;s25;s26;s26;s27;s27;s29;/rC:1.7334,10.773,0;5.4938,7.0126,0;-2.027,7.0126,0;2.6009,10.2755,0;.8659,10.2755,0;4.9963,6.1451,0;4.9963,7.8801,0;-1.5295,7.8801,0;-1.5295,6.1451,0;2.6009,9.2703,0;.8659,9.2703,0;3.9911,6.1451,0;3.9911,7.8801,0;-.5243,7.8801,0;-.5243,6.1451,0;1.7334,8.7626,0;3.4834,7.0126,0;-.0166,7.0126,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,3.5126,0;1.7334,4.0126,0;-.8653,-.5012,0;.8674,2.5126,0;1.7334,5.0126,0;1.7334,7.0126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,6.0126,0;1.7334,11.273,0;5.9938,7.0126,0;-2.527,7.0126,0;3.0336,10.5261,0;.4333,10.5261,0;5.247,5.7124,0;5.247,8.3127,0;-1.7801,8.3128,0;-1.7801,5.7125,0;3.0347,9.0216,0;.4322,9.0216,0;3.7424,5.7114,0;3.7424,8.3138,0;-.2756,8.3138,0;-.2756,5.7114,0;-.4337,1.2538,0;.4344,3.7626,0;2.1664,3.7626,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;2.1675,-.2506,0; |
| Duplicates | CHEMBL101135;CHEMBL422810 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101135.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101135.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101135.sdf |