| DB05792_m1_p0 (5565) |
| Formula | C23H34ClN |
| MW | 359.98 |
| InChIKey | MYKJVLTXPNIGOV-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 3 |
| Number_Bonds | 61 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.11 |
| logP | 7.0555 |
| PSA | 3.24 |
| MR | 112.475 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -18.29612 |
| PM7_Total_Energy_ev | -3737.82784 |
| PM7_Electronic_Energy_ev | -33149.1643 |
| PM7_Dipole_Debye | 2.09925 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.609 |
| PM7_LUMO_Energy_ev | -0.076 |
| PM7_COSMO_Area_square_ang | 408.55 |
| PM7_COSMO_Volue_cubic_ang | 483.71 |
| PM7_Electron_Affinity_ev | 0.076 |
| PM7_Ionization_Energy_ev | 8.609 |
| PM7_Energy_Gap_ev | 8.533 |
| PM7_Global_Hardness_ev | 4.2665 |
| PM7_Global_Softness_ev | 0.23438415563107934 |
| PM7_Chemical_Potential_ev | -4.3425 |
| PM7_Electronigativity_ev | 4.3425 |
| PM7_Back_Donation_Energy_ev | -1.066625 |
| PM7_Electrophilicity_ev | 2.2099269014414626 |
| OPENEYE_Name | ~{N}-[(~{Z})-3-(3-chloro-4-cyclohexyl-phenyl)allyl]-~{N}-ethyl-cyclohexanamine |
| SMILES | c1cc(c(cc1C=CCN(C2CCCCC2)CC)Cl)C3CCCCC3 |
| Canonical_SMILES | CCN(C1CCCCC1)C/C=Cc1ccc(c(c1)Cl)C1CCCCC1 |
| InChI | 1/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3 |
| InChI_3D | 1S/C23H34ClN/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3/b10-9- |
| AuxInfo | 1/0/N:21,23,9,10,11,12,13,14,8,7,15,16,17,18,1,2,22,3,4,19,20,5,6,25,24/E:(5,6)(7,8)(11,12)(13,14)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;s9;s9;s10;s10;s11;s12;s13;s14;s5s15s16;s17s18;;s8;s21;s20s22s23;s6;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-4.3637,2.0144,0;5.6654,.756,0;-3.7194,1.2496,0;-4.0291,2.9568,0;4.6801,.5847,0;6.3108,-.0078,0;-2.7303,1.429,0;-3.04,3.1362,0;4.3368,-.36,0;5.9675,-.9526,0;-2.3856,2.3732,0;4.9788,-1.1335,0;3.459,-4.0063,0;2.5966,-1.505,0;3.4605,-3.0063,0;3.4619,-2.0063,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;-4.7982,2.2618,0;-4.6836,1.6301,0;6.098,1.0067,0;5.4946,1.226,0;-4.1517,.9983,0;-3.5465,.7805,0;-4.032,3.4567,0;-4.5221,3.0402,0;4.6808,1.0847,0;4.1878,.6718,0;6.7442,-.2572,0;6.6313,.376,0;-2.7289,.929,0;-2.2378,1.3427,0;-2.6092,3.39,0;-3.2142,3.6048,0;3.9042,-.1094,0;4.0141,-.7419,0;5.9697,-1.4526,0;6.4601,-1.0382,0;-2.0669,2.7585,0;5.1509,-1.6029,0;3.959,-4.007,0;2.959,-4.0055,0;3.4583,-4.5063,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.9605,-3.007,0;2.9605,-3.0055,0; |
| Duplicates | DB05792_m1_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p0.sdf |