| CHEMBL102249_s0_p0 (2400) |
| Formula | C23H33NO2 |
| MW | 355.52 |
| InChIKey | NCDKHCUYZWQMFG-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 1 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.04 |
| logP | 4.1474 |
| PSA | 40.54 |
| MR | 108.509 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -39.79692 |
| PM7_Total_Energy_ev | -4046.3951 |
| PM7_Electronic_Energy_ev | -36477.4418 |
| PM7_Dipole_Debye | 3.50388 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.686 |
| PM7_LUMO_Energy_ev | -0.07 |
| PM7_COSMO_Area_square_ang | 386.34 |
| PM7_COSMO_Volue_cubic_ang | 485.84 |
| PM7_Electron_Affinity_ev | 0.07 |
| PM7_Ionization_Energy_ev | 8.686 |
| PM7_Energy_Gap_ev | 8.616 |
| PM7_Global_Hardness_ev | 4.308 |
| PM7_Global_Softness_ev | 0.23212627669452182 |
| PM7_Chemical_Potential_ev | -4.378 |
| PM7_Electronigativity_ev | 4.378 |
| PM7_Back_Donation_Energy_ev | -1.077 |
| PM7_Electrophilicity_ev | 2.2245687093779014 |
| OPENEYE_Name | (1~{R})-1-cyclohexyl-1-hydroxy-7-[isopropyl(methyl)amino]-1-phenyl-hept-5-yn-2-one |
| SMILES | C(#CCN(C)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O |
| Canonical_SMILES | CN(C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O |
| InChI | 1/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3 |
| InChI_3D | 1S/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3/t23-/m0/s1 |
| AuxInfo | 1/0/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,22,8,15,9,23,24,25,26/E:(1,2)(7,8)(9,10)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16s17;s8s9s15;s18s20s22;d9;s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-6,8.9566,0;-5,9.9566,0;-3.5,9.8226,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-5.5,9.9566,0;-4.5,9.9566,0;-5,10.4566,0;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,8.4566,0;1.25,3.3274,0; |
| Duplicates | CHEMBL102249_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p0.sdf |