| DB01036_p7 (1212) |
| Formula | C22H32NO |
| MW | 326.5 |
| InChIKey | OOGJQPCLVADCPB-ODAQQSRCNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.7 |
| logP | 3.9243 |
| PSA | 24.67 |
| MR | 105.494 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 89.2139 |
| PM7_Total_Energy_ev | -3610.21581 |
| PM7_Electronic_Energy_ev | -32928.96753 |
| PM7_Dipole_Debye | 9.51653 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.666 |
| PM7_LUMO_Energy_ev | -3.041 |
| PM7_COSMO_Area_square_ang | 363.06 |
| PM7_COSMO_Volue_cubic_ang | 450.16 |
| PM7_Electron_Affinity_ev | 3.041 |
| PM7_Ionization_Energy_ev | 11.666 |
| PM7_Energy_Gap_ev | 8.625 |
| PM7_Global_Hardness_ev | 4.3125 |
| PM7_Global_Softness_ev | 0.2318840579710145 |
| PM7_Chemical_Potential_ev | -7.3535 |
| PM7_Electronigativity_ev | 7.3535 |
| PM7_Back_Donation_Energy_ev | -1.078125 |
| PM7_Electrophilicity_ev | 6.2694448985507245 |
| OPENEYE_Name | [(3~{R})-3-(2-hydroxy-5-methyl-phenyl)-3-phenyl-propyl]-diisopropyl-ammonium |
| SMILES | c1ccc(cc1)C(c2cc(ccc2O)C)CC[NH+](C(C)C)C(C)C |
| Canonical_SMILES | Cc1ccc(c(c1)[C@@H](c1ccccc1)CC[NH+](C(C)C)C(C)C)O |
| InChI | 1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/fC22H32NO/h23H/q+1 |
| InChI_3D | 1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m1/s1 |
| AuxInfo | 1/1/N:14,15,16,17,13,1,2,3,4,5,6,7,18,19,8,21,22,10,9,20,11,12,23,24/E:(1,2,3,4)(7,8)(9,10)(16,17)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s10;;;;;;s18;s9s11s18;s14s15;s16s17;s19s21s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,7.5155,0;.8631,7.0155,0;-.872,6.0104,0;0,2.0104,0;-.8721,7.0105,0;0,5.5104,0;.872,6.0104,0;-1.7396,7.5079,0;-3,1.7604,0;-4,2.7604,0;-3,5.7604,0;-4,4.7604,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;-3,2.7604,0;-3,4.7604,0;-3,3.7604,0;1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,8.0155,0;1.2946,7.2681,0;-1.3046,5.7598,0;-1.4908,7.9417,0;-1.9883,7.0742,0;-2.1733,7.7566,0;-2.5,1.7604,0;-3.5,1.7604,0;-3,1.2604,0;-4,2.2604,0;-4,3.2604,0;-4.5,2.7604,0;-3.5,5.7604,0;-2.5,5.7604,0;-3,6.2604,0;-4,4.2604,0;-4,5.2604,0;-4.5,4.7604,0;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-2,4.2604,0;.5,3.7604,0;-2.5,2.7604,0;-2.5,4.7604,0;2.1717,5.7642,0;-3.5,3.7604,0; |
| Duplicates | DB01036_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p7.sdf |