| CHEMBL111746_s0_p0 (12819) |
| Formula | C23H28N2O2 |
| MW | 364.49 |
| InChIKey | SNFLUSWKZBSPJY-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 4 |
| Number_Bonds | 58 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 4 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.59 |
| logP | 3.7696 |
| PSA | 32.78 |
| MR | 107.521 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -38.61637 |
| PM7_Total_Energy_ev | -4165.72463 |
| PM7_Electronic_Energy_ev | -37781.50319 |
| PM7_Dipole_Debye | 4.44072 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.708 |
| PM7_LUMO_Energy_ev | 0.211 |
| PM7_COSMO_Area_square_ang | 381.54 |
| PM7_COSMO_Volue_cubic_ang | 468.72 |
| PM7_Electron_Affinity_ev | -0.211 |
| PM7_Ionization_Energy_ev | 8.708 |
| PM7_Energy_Gap_ev | 8.919 |
| PM7_Global_Hardness_ev | 4.4595 |
| PM7_Global_Softness_ev | 0.22424038569346338 |
| PM7_Chemical_Potential_ev | -4.2485 |
| PM7_Electronigativity_ev | 4.2485 |
| PM7_Back_Donation_Energy_ev | -1.114875 |
| PM7_Electrophilicity_ev | 2.0237417031057294 |
| OPENEYE_Name | [(15~{S},16~{S})-16-[(dimethylamino)methyl]-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl ~{N},~{N}-dimethylcarbamate |
| SMILES | c1ccc2c(c1)C3c4ccccc4C2C(C3CN(C)C)COC(=O)N(C)C |
| Canonical_SMILES | CN(C[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1COC(=O)N(C)C)c1c2cccc1)C |
| InChI | 1/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3 |
| InChI_3D | 1S/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3/t19-,20-,21-,22+/m1/s1 |
| AuxInfo | 1/0/N:20,21,18,19,1,2,3,4,5,6,7,8,22,23,9,10,11,12,16,17,14,15,13,25,24,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10;s11s12;s14;s15s16;;;;;s16;s17;s13s18s19;s20s21s22;d13;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.8922,3.9703,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.8763,5.7023,0;6.3842,4.85,0;6.6392,-2.5341,0;5.0973,-3.3231,0;5.1849,-1.5933,0;4.908,2.2384,0;5.3842,4.8409,0;5.6404,-2.4835,0;3.8922,3.9612,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;4.4456,5.4484,0;5.3071,5.9563,0;4.6224,6.133,0;6.3796,5.35,0;6.3888,4.35,0;6.8842,4.8546,0;6.6139,-3.0334,0;6.6645,-2.0347,0;7.1385,-2.5594,0;5.5171,-3.5947,0;4.6774,-3.0515,0;4.8257,-3.7429,0;4.7398,-1.821,0;5.63,-1.3655,0;4.4727,2.4844,0;5.3432,1.9923,0; |
| Duplicates | CHEMBL111746_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p0.sdf |