| CHEMBL5191056 (2533329) |
| Formula | C20H29N3O2 |
| MW | 343.47 |
| InChIKey | POTACIDDTZQGAV-PKSOQXRJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.45 |
| logP | 3.11 |
| PSA | 57.5 |
| MR | 109.729 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -53.9454 |
| PM7_Total_Energy_ev | -3997.05512 |
| PM7_Electronic_Energy_ev | -35867.3986 |
| PM7_Dipole_Debye | 7.55232 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.959 |
| PM7_LUMO_Energy_ev | -0.154 |
| PM7_COSMO_Area_square_ang | 354.68 |
| PM7_COSMO_Volue_cubic_ang | 443.21 |
| PM7_Electron_Affinity_ev | 0.154 |
| PM7_Ionization_Energy_ev | 7.959 |
| PM7_Energy_Gap_ev | 7.805 |
| PM7_Global_Hardness_ev | 3.9025 |
| PM7_Global_Softness_ev | 0.25624599615631005 |
| PM7_Chemical_Potential_ev | -4.0565 |
| PM7_Electronigativity_ev | 4.0565 |
| PM7_Back_Donation_Energy_ev | -0.975625 |
| PM7_Electrophilicity_ev | 2.1082885650224217 |
| OPENEYE_Name | (10~{S},13~{S})-13-(hydroxymethyl)-3,10-diisopropyl-9-methyl-3,9,12-triazatricyclo[6.6.1.0^{4,15}]pentadeca-1,4(15),5,7-tetraen-11-one |
| SMILES | c1cc2c3c(cn2C(C)C)CC(NC(=O)C(N(c3c1)C)C(C)C)CO |
| Canonical_SMILES | OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)cn(c3ccc2)C(C)C)C |
| InChI | 1/C20H29N3O2/c1-12(2)19-20(25)21-15(11-24)9-14-10-23(13(3)4)17-8-6-7-16(18(14)17)22(19)5/h6-8,10,12-13,15,19,24H,9,11H2,1-5H3,(H,21,25)/f/h21H |
| InChI_3D | 1S/C20H29N3O2/c1-12(2)19-20(25)21-15(11-24)9-14-10-23(13(3)4)17-8-6-7-16(18(14)17)22(19)5/h6-8,10,12-13,15,19,24H,9,11H2,1-5H3,(H,21,25)/t15-,19-/m0/s1 |
| AuxInfo | 1/1/N:13,14,15,16,17,1,3,2,10,4,18,19,20,6,12,8,7,5,11,9,22,23,21,25,24/E:(1,2)(3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9;s10;;;;;;s12;s11s13s14;s15s16;s4s7s20;s9s12;s8s11s17;d9;s18;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s22;s25;/rC:;-.5,-.866,0;.7589,-.0169,0;.5,-3.2709,0;1,-1.7321,0;1.309,-2.6831,0;0,-1.7321,0;1.3746,-.8049,0;3.8514,-1.3313,0;2.1571,-3.213,0;3.2357,-.5433,0;3.1473,-3.0739,0;3.012,2.1976,0;4.09,1.2823,0;-1.5691,-2.0411,0;-.9511,-3.9432,0;2.1184,.6549,0;4.729,-3.8226,0;3.0933,1.2009,0;-1.2601,-2.9921,0;-.309,-2.6831,0;3.8165,-2.3307,0;2.2576,-.3354,0;4.8024,-1.0223,0;5.6329,-4.2505,0;-.25,.433,0;-1,-.866,0;.9462,.4467,0;.5,-3.7709,0;2.3657,-3.6674,0;1.7816,-3.5432,0;3.7014,-.3614,0;3.072,-3.5681,0;3.5103,2.2383,0;2.5136,2.1569,0;2.9713,2.6959,0;4.0493,1.7806,0;4.1307,.7839,0;4.5884,1.3229,0;-1.0936,-1.8866,0;-2.0446,-2.1956,0;-1.7236,-1.5655,0;-.4755,-3.7887,0;-.7965,-4.4187,0;-1.4266,-4.0977,0;1.6232,.5853,0;2.6135,.7245,0;2.0488,1.15,0;4.943,-3.3707,0;4.5151,-4.2746,0;2.595,1.1602,0;-1.7356,-3.1466,0;4.2801,-2.518,0;6.0441,-3.9661,0; |
| Duplicates | CHEMBL5191056 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191056.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191056.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191056.sdf |