| DB16064 (12789) |
| Formula | C24H29N5O3 |
| MW | 435.52 |
| InChIKey | PNPFMWIDAKQFPY-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 5 |
| Number_Bonds | 65 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.66 |
| logP | 4.7383 |
| PSA | 94.32 |
| MR | 121.428 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 9.8051 |
| PM7_Total_Energy_ev | -5153.38092 |
| PM7_Electronic_Energy_ev | -45530.78624 |
| PM7_Dipole_Debye | 2.92932 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.878 |
| PM7_LUMO_Energy_ev | -0.476 |
| PM7_COSMO_Area_square_ang | 462.15 |
| PM7_COSMO_Volue_cubic_ang | 526.13 |
| PM7_Electron_Affinity_ev | 0.476 |
| PM7_Ionization_Energy_ev | 8.878 |
| PM7_Energy_Gap_ev | 8.402 |
| PM7_Global_Hardness_ev | 4.201 |
| PM7_Global_Softness_ev | 0.23803856224708403 |
| PM7_Chemical_Potential_ev | -4.677 |
| PM7_Electronigativity_ev | 4.677 |
| PM7_Back_Donation_Energy_ev | -1.05025 |
| PM7_Electrophilicity_ev | 2.6034669126398478 |
| OPENEYE_Name | 2-[4-[[4-(1-cyclopropyl-3-tetrahydropyran-4-yl-pyrazol-4-yl)oxy-2-pyridyl]amino]-2-pyridyl]propan-2-ol |
| SMILES | c1cnc(cc1Nc2cc(ccn2)Oc3cn(nc3C4CCOCC4)C5CC5)C(C)(C)O |
| Canonical_SMILES | CC(c1nccc(c1)Nc1nccc(c1)Oc1cn(nc1C1CCOCC1)C1CC1)(O)C |
| InChI | 1/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)/f/h27H |
| InChI_3D | 1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) |
| AuxInfo | 1/1/N:22,23,14,15,1,2,16,17,5,6,18,19,3,4,7,20,8,21,9,10,12,13,11,24,25,26,29,27,28,31,30,32/E:(1,2)(3,4)(7,8)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;s1d3;s2d4;d7;s10;s3;s4;;s14;;;s16;s17;s11s16s17;s14s15;;;s12s22s23;s5d12;s6d13;d11;s7s21s27;s8s13;s18s19;s24;s9s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s29;s31;/rC:-.8675,.4975,0;-2.5981,-2.5103,0;.8675,.4975,0;-.8631,-2.5052,0;-.8675,1.5027,0;-2.601,-1.5051,0;-3.5073,-4.1044,0;;-1.7291,-3.0053,0;-2.5907,-4.5078,0;-2.6936,-5.5024,0;.8675,1.5027,0;-.866,-1.5,0;-5.2444,-3.749,0;-6.0721,-4.3103,0;-.4572,-7.034,0;-2.174,-7.2852,0;-.3117,-8.0286,0;-2.0284,-8.2798,0;-1.3876,-6.6673,0;-5.1709,-4.7482,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;0,2.0104,0;-1.735,-.9949,0;-3.6705,-5.718,0;-4.1761,-4.8499,0;0,-1,0;-1.0966,-8.6565,0;2.6025,2.4976,0;-1.7261,-4.0052,0;-1.3001,.2469,0;-3.03,-2.7622,0;1.3001,.2469,0;-.4297,-2.7545,0;-1.3012,1.7514,0;-3.0355,-1.2577,0;-3.6128,-3.6156,0;-5.4491,-3.2929,0;-4.7597,-3.6265,0;-6.3652,-4.7153,0;-6.4202,-3.9514,0;-.357,-6.5441,0;.0426,-7.0481,0;-2.6488,-7.4419,0;-2.4103,-6.8446,0;.1626,-7.8705,0;-.0728,-8.4678,0;-2.1316,-8.769,0;-2.5282,-8.2642,0;-1.1255,-6.2415,0;-5.3077,-5.2292,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;.433,-1.25,0;2.604,2.9976,0; |
| Duplicates | DB16064 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16064.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16064.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16064.sdf |