| CHEMBL101035_p0 (1093) |
| Formula | C27H35N5O3 |
| MW | 477.61 |
| InChIKey | FRZNJFWQVYAVCE-LKHHGCNMNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 73 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.88 |
| logP | 4.9171 |
| PSA | 80.65 |
| MR | 142.83 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -27.6558 |
| PM7_Total_Energy_ev | -5604.26405 |
| PM7_Electronic_Energy_ev | -49811.58904 |
| PM7_Dipole_Debye | 4.91843 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.498 |
| PM7_LUMO_Energy_ev | -0.42 |
| PM7_COSMO_Area_square_ang | 526.73 |
| PM7_COSMO_Volue_cubic_ang | 588.12 |
| PM7_Electron_Affinity_ev | 0.42 |
| PM7_Ionization_Energy_ev | 8.498 |
| PM7_Energy_Gap_ev | 8.078 |
| PM7_Global_Hardness_ev | 4.039 |
| PM7_Global_Softness_ev | 0.24758603614756128 |
| PM7_Chemical_Potential_ev | -4.459 |
| PM7_Electronigativity_ev | 4.459 |
| PM7_Back_Donation_Energy_ev | -1.00975 |
| PM7_Electrophilicity_ev | 2.461337088388215 |
| OPENEYE_Name | 1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)phenyl]urea |
| SMILES | c1cc(ccc1C)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)OCCN4CCOCC4 |
| Canonical_SMILES | O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(cc1)OCCN1CCOCC1 |
| InChI | 1/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)/f/h28-29H |
| InChI_3D | 1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33) |
| AuxInfo | 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,17,18,25,19,20,26,9,10,12,11,13,14,15,16,27,31,32,28,30,29,33,34,35/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;s9;d9;;;;s17;s18;s10;;;;;s25;s14s22s23s24;d14;s11s15s28;s17s18s25;s12s16;s15s16;d16;s19s20;s13s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s32;/rC:-5.7916,-8.0495,0;-7.4887,-7.6891,0;-5.5828,-7.0662,0;-7.2799,-6.7058,0;-1.7425,-4.0027,0;-.875,-5.5052,0;-.872,-3.5001,0;-.0045,-5.0026,0;-5.3072,-4.0066,0;-6.7435,-8.3559,0;-6.3259,-6.3894,0;-1.7396,-5.0027,0;.0015,-3.9975,0;-6.2855,-3.8001,0;-5.2037,-5.0027,0;-3.4716,-5.0027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.9512,-9.3341,0;-5.7766,-2.4806,0;-7.605,-3.2911,0;-7.0961,-1.9716,0;.8675,-1.4975,0;.8675,-2.4975,0;-6.6908,-2.8859,0;-6.7898,-4.6641,0;-6.1182,-5.4112,0;.8675,-.4975,0;-2.6056,-5.5027,0;-4.3377,-5.5027,0;-3.4716,-4.0027,0;.8675,1.5129,0;.8675,-3.4975,0;-5.4204,-8.3845,0;-7.964,-7.8444,0;-5.1068,-6.913,0;-7.6526,-6.3724,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.8734,-3.0001,0;.4278,-5.2539,0;-4.9356,-3.672,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-7.4403,-9.2302,0;-6.4621,-9.438,0;-7.0551,-9.8232,0;-5.9792,-2.0235,0;-5.574,-2.9377,0;-5.3195,-2.278,0;-7.8076,-2.834,0;-7.4024,-3.7482,0;-8.0621,-3.4937,0;-6.639,-1.769,0;-7.5532,-2.1743,0;-7.2987,-1.5145,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6056,-6.0027,0;-4.3377,-6.0027,0; |
| Duplicates | CHEMBL101035_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101035_p0.sdf |