| ChEBI3238_p7 (1134) |
| Formula | C23H28N |
| MW | 318.48 |
| InChIKey | ABJKWBDEJIDSJZ-NDCWTWADNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| 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 | 6.44 |
| logP | 4.3522 |
| PSA | 4.44 |
| MR | 106.439 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 178.41527 |
| PM7_Total_Energy_ev | -3382.85294 |
| PM7_Electronic_Energy_ev | -28910.12958 |
| PM7_Dipole_Debye | 5.82663 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.819 |
| PM7_LUMO_Energy_ev | -4.085 |
| PM7_COSMO_Area_square_ang | 366.76 |
| PM7_COSMO_Volue_cubic_ang | 438.75 |
| PM7_Electron_Affinity_ev | 4.085 |
| PM7_Ionization_Energy_ev | 11.819 |
| PM7_Energy_Gap_ev | 7.734 |
| PM7_Global_Hardness_ev | 3.867 |
| PM7_Global_Softness_ev | 0.2585983966899405 |
| PM7_Chemical_Potential_ev | -7.952 |
| PM7_Electronigativity_ev | 7.952 |
| PM7_Back_Donation_Energy_ev | -0.96675 |
| PM7_Electrophilicity_ev | 8.176144815102147 |
| OPENEYE_Name | (~{S})-(4-~{tert}-butylphenyl)methyl-methyl-(1-naphthylmethyl)ammonium |
| SMILES | c1ccc2c(c1)cccc2C[NH+](C)Cc3ccc(cc3)C(C)(C)C |
| Canonical_SMILES | C[N@H+](Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C |
| InChI | 1/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1/fC23H28N/h24H/q+1 |
| InChI_3D | 1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1 |
| AuxInfo | 1/1/N:17,18,19,20,1,2,3,4,6,7,5,8,9,10,11,21,22,14,12,16,15,13,23,24/E:(1,2,3)(12,13)(14,15)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;s10d11;d7s13;;;;;s14;s16;s15s17s18s19;s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7217,6.0076,0;3.4567,6.0122,0;1.719,7.0128,0;3.454,7.0174,0;1.7371,0,0;1.7358,1.0057,0;2.5905,5.5124,0;2.5851,7.5228,0;2.6012,1.5124,0;1.5805,9.2701,0;3.5805,9.2754,0;2.5778,10.2728,0;1.5959,3.5097,0;2.5932,4.5124,0;2.5985,2.5124,0;2.5805,9.2728,0;2.5959,3.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2897,5.7558,0;3.89,5.7627,0;1.2846,7.2603,0;3.8871,7.2673,0;1.5818,8.7701,0;1.5791,9.7701,0;1.0805,9.2688,0;3.5791,9.7754,0;3.5818,8.7754,0;4.0805,9.2768,0;2.0778,10.2714,0;3.0778,10.2741,0;2.5765,10.7728,0;1.5972,3.0097,0;1.5945,4.0097,0;1.0959,3.5084,0;2.0932,4.5111,0;3.0932,4.5137,0;2.0985,2.5111,0;3.0985,2.5137,0;3.0959,3.5137,0; |
| Duplicates | ChEBI3238_p7;ChEBI31325_m1_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3238_p7.sdf |