| DB05792_m1_p7 (5566) |
| Formula | C23H35ClN |
| MW | 360.99 |
| InChIKey | MYKJVLTXPNIGOV-KDGWOQPENA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 3 |
| Number_Bonds | 62 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.11 |
| logP | 5.6384 |
| PSA | 4.44 |
| MR | 113.733 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 114.64453 |
| PM7_Total_Energy_ev | -3745.36925 |
| PM7_Electronic_Energy_ev | -33670.7595 |
| PM7_Dipole_Debye | 14.53718 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.978 |
| PM7_LUMO_Energy_ev | -3.648 |
| PM7_COSMO_Area_square_ang | 408.86 |
| PM7_COSMO_Volue_cubic_ang | 486.72 |
| PM7_Electron_Affinity_ev | 3.648 |
| PM7_Ionization_Energy_ev | 11.978 |
| PM7_Energy_Gap_ev | 8.33 |
| PM7_Global_Hardness_ev | 4.165 |
| PM7_Global_Softness_ev | 0.24009603841536614 |
| PM7_Chemical_Potential_ev | -7.813 |
| PM7_Electronigativity_ev | 7.813 |
| PM7_Back_Donation_Energy_ev | -1.04125 |
| PM7_Electrophilicity_ev | 7.328087515006002 |
| OPENEYE_Name | (~{S})-[(~{Z})-3-(3-chloro-4-cyclohexyl-phenyl)allyl]-cyclohexyl-ethyl-ammonium |
| SMILES | c1cc(c(cc1C=CC[NH+](C2CCCCC2)CC)Cl)C3CCCCC3 |
| Canonical_SMILES | CC[N@H+](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/p+1/fC23H35ClN/h25H/q+1 |
| 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/p+1/b10-9- |
| AuxInfo | 1/1/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)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-4.3637,2.0144,0;3.8031,-4.0015,0;-3.7194,1.2496,0;-4.0291,2.9568,0;4.5707,-3.3605,0;2.8622,-3.6627,0;-2.7303,1.429,0;-3.04,3.1362,0;4.3956,-2.3707,0;2.6871,-2.6728,0;-2.3856,2.3732,0;3.453,-2.0218,0;5.3327,1.2231,0;3.4648,-.0063,0;4.8314,.3578,0;4.3301,-.5075,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-4.7982,2.2618,0;-4.6836,1.6301,0;3.5537,-4.4349,0;4.186,-4.323,0;-4.1517,.9983,0;-3.5465,.7805,0;-4.032,3.4567,0;-4.5221,3.0402,0;4.8201,-3.7939,0;5.0406,-3.1897,0;2.3622,-3.6634,0;2.7766,-4.1553,0;-2.7289,.929,0;-2.2378,1.3427,0;-2.6092,3.39,0;-3.2142,3.6048,0;4.8956,-2.3714,0;4.4841,-1.8786,0;2.4352,-2.2409,0;2.2177,-2.845,0;-2.0669,2.7585,0;3.0691,-1.7014,0;4.9,1.4737,0;5.5833,1.6557,0;5.7653,.9724,0;3.2142,-.4389,0;3.7155,.4264,0;4.3988,.6084,0;5.2641,.1071,0;4.7628,-.7582,0; |
| Duplicates | DB05792_m1_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05792_m1_p7.sdf |