| DB00280_s0_p7 (239) |
| Formula | C21H30N3O |
| MW | 340.49 |
| InChIKey | UVTNFZQICZKOEM-BCRJDUTKNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 56 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.06 |
| logP | 2.6451 |
| PSA | 60.42 |
| MR | 103.897 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 118.06585 |
| PM7_Total_Energy_ev | -3832.44758 |
| PM7_Electronic_Energy_ev | -34894.577 |
| PM7_Dipole_Debye | 10.21862 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.03 |
| PM7_LUMO_Energy_ev | -3.24 |
| PM7_COSMO_Area_square_ang | 363.94 |
| PM7_COSMO_Volue_cubic_ang | 455.98 |
| PM7_Electron_Affinity_ev | 3.24 |
| PM7_Ionization_Energy_ev | 12.03 |
| PM7_Energy_Gap_ev | 8.79 |
| PM7_Global_Hardness_ev | 4.395 |
| PM7_Global_Softness_ev | 0.22753128555176336 |
| PM7_Chemical_Potential_ev | -7.635 |
| PM7_Electronigativity_ev | 7.635 |
| PM7_Back_Donation_Energy_ev | -1.09875 |
| PM7_Electrophilicity_ev | 6.631766211604096 |
| OPENEYE_Name | [(3~{S})-4-amino-4-oxo-3-phenyl-3-(2-pyridyl)butyl]-diisopropyl-ammonium |
| SMILES | c1ccc(cc1)C(c2ccccn2)(C(=O)N)CC[NH+](C(C)C)C(C)C |
| Canonical_SMILES | CC([NH+](C(C)C)CC[C@@](c1ccccn1)(c1ccccc1)C(=O)N)C |
| InChI | 1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/p+1/fC21H30N3O/h24H,22H2/q+1 |
| InChI_3D | 1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/p+1/t21-/m0/s1 |
| AuxInfo | 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,17,9,18,19,20,10,11,12,21,23,22,24,25/E:(1,2,3,4)(6,7)(10,11)(16,17)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;;;s17;s13s14;s15s16;s10s11s12s17;d9s11;s12;s18s19s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s24;/rC:-.1356,5.2623,0;-.6407,4.3992,0;.8644,5.2622,0;;-.8675,.4975,0;-.1406,3.5272,0;1.3645,4.3902,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;.8675,1.5027,0;2.2324,1.1326,0;5.3324,1.7575,0;5.7024,3.1224,0;3.3426,5.2275,0;4.7075,4.8574,0;2.6025,2.4976,0;3.47,2.995,0;4.8349,2.625,0;3.84,4.36,0;1.735,2.0001,0;0,2.0104,0;3.2324,1.1297,0;4.3375,3.4925,0;1.7299,.2681,0;-.3843,5.696,0;-1.1407,4.4014,0;1.1151,5.6949,0;0,-.5,0;-1.3001,.2469,0;-.3932,3.0956,0;1.8645,4.3902,0;1.3001,.2469,0;-1.3012,1.7514,0;4.8986,1.5088,0;5.7661,2.0062,0;5.5811,1.3237,0;5.4537,3.5562,0;5.9511,2.6887,0;6.1362,3.3711,0;2.9089,4.9787,0;3.0939,5.6612,0;3.7764,5.4762,0;4.4588,5.2912,0;4.9563,4.4237,0;5.1413,5.1061,0;2.3538,2.9313,0;2.8512,2.0638,0;3.7187,2.5613,0;3.2213,3.4288,0;4.4012,2.3763,0;3.4063,4.1112,0;3.4837,1.562,0;3.4812,.6959,0;4.7712,3.7412,0; |
| Duplicates | DB00280_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p7.sdf |