| DB15052_s0_p0 (12207) |
| Formula | C24H31NO3 |
| MW | 381.51 |
| InChIKey | QKYBZJLEMOZFFU-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 61 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 4 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.95 |
| logP | 4.5546 |
| PSA | 49.77 |
| MR | 113.019 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -102.73817 |
| PM7_Total_Energy_ev | -4438.63768 |
| PM7_Electronic_Energy_ev | -38321.71601 |
| PM7_Dipole_Debye | 1.10228 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.562 |
| PM7_LUMO_Energy_ev | -0.435 |
| PM7_COSMO_Area_square_ang | 419.7 |
| PM7_COSMO_Volue_cubic_ang | 490.73 |
| PM7_Electron_Affinity_ev | 0.435 |
| PM7_Ionization_Energy_ev | 8.562 |
| PM7_Energy_Gap_ev | 8.127 |
| PM7_Global_Hardness_ev | 4.0635 |
| PM7_Global_Softness_ev | 0.2460932693490833 |
| PM7_Chemical_Potential_ev | -4.4985 |
| PM7_Electronigativity_ev | 4.4985 |
| PM7_Back_Donation_Energy_ev | -1.015875 |
| PM7_Electrophilicity_ev | 2.49003349944629 |
| OPENEYE_Name | [4-[(1~{R})-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate |
| SMILES | c1cc(ccc1C(=O)Oc2ccc(cc2)C(C3(CCCCC3)O)CN(C)C)C |
| Canonical_SMILES | CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)OC(=O)c1ccc(cc1)C)C |
| InChI | 1/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 |
| InChI_3D | 1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/t22-/m0/s1 |
| AuxInfo | 1/0/N:20,21,22,14,15,16,3,4,1,2,5,6,7,8,17,18,23,10,11,9,12,24,13,19,25,26,27,28/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;s14;s15;s16;s17s18;s10;;;;s11s19s23;s21s22s23;d13;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;0,2.0104,0;.866,-4.5104,0;.866,-2.5,0;0,-1,0;4.1535,-7.5557,0;3.2141,-7.8986,0;4.332,-6.5717,0;2.4454,-7.251,0;3.5632,-5.9241,0;2.616,-6.2604,0;0,3.0104,0;-1.634,-5.3944,0;-1.634,-7.1264,0;-.134,-6.2604,0;.866,-6.2604,0;-1.134,-6.2604,0;-.866,-1.5,0;2.4463,-5.2749,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;4.6535,-7.5572,0;4.2399,-8.0482,0;3.4641,-8.3316,0;2.8308,-8.2196,0;4.5833,-6.1394,0;4.8012,-6.7445,0;2.1954,-7.684,0;1.9752,-7.0809,0;3.3158,-5.4896,0;3.9475,-5.6042,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.201,-5.1444,0;-2.067,-5.6444,0;-1.884,-4.9614,0;-2.067,-6.8764,0;-1.201,-7.3764,0;-1.884,-7.5594,0;-.134,-5.7604,0;-.134,-6.7604,0;.866,-6.7604,0;1.9771,-5.1021,0; |
| Duplicates | DB15052_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p0.sdf |