| ChEBI3738_p7 (1475) |
| Formula | C21H27ClNO |
| MW | 344.9 |
| InChIKey | YNNUSGIPVFPVBX-MCHPIYHNNA-O |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.75 |
| logP | 5.2565 |
| PSA | 13.67 |
| MR | 105.989 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 129.36734 |
| PM7_Total_Energy_ev | -3685.48516 |
| PM7_Electronic_Energy_ev | -30775.59223 |
| PM7_Dipole_Debye | 21.60823 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.422 |
| PM7_LUMO_Energy_ev | -3.841 |
| PM7_COSMO_Area_square_ang | 382.08 |
| PM7_COSMO_Volue_cubic_ang | 441.23 |
| PM7_Electron_Affinity_ev | 3.841 |
| PM7_Ionization_Energy_ev | 11.422 |
| PM7_Energy_Gap_ev | 7.581 |
| PM7_Global_Hardness_ev | 3.7905 |
| PM7_Global_Softness_ev | 0.2638174383326738 |
| PM7_Chemical_Potential_ev | -7.6315 |
| PM7_Electronigativity_ev | 7.6315 |
| PM7_Back_Donation_Energy_ev | -0.947625 |
| PM7_Electrophilicity_ev | 7.682336400211054 |
| OPENEYE_Name | (1~{S},2~{R})-2-[2-[(1~{R})-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidin-1-ium |
| SMILES | c1ccc(cc1)C(c2ccc(cc2)Cl)(C)OCCC3CCC[NH+]3C |
| Canonical_SMILES | Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCC[N@@H+]1C)C |
| InChI | 1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/fC21H27ClNO/h23H/q+1 |
| InChI_3D | 1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21-/m1/s1 |
| AuxInfo | 1/1/N:17,18,1,2,3,13,4,5,14,6,7,8,9,19,15,20,10,11,12,16,21,24,22,23/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;;;s16;s19;s10s11s17;s15s16s18;s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:7.1847,2.4449,0;7.7735,1.6365,0;6.1897,2.345,0;7.363,.7189,0;5.7793,1.4274,0;5.5234,-3.3936,0;3.9397,-2.6851,0;5.113,-4.3111,0;3.5292,-3.6027,0;6.3638,.6097,0;4.9347,-2.5852,0;4.1138,-4.4204,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5621,-1.3961,0;-.673,2.8406,0;2.9108,.2372,0;3.8236,-.1711,0;5.6493,-.9877,0;.5008,1.5426,0;4.7364,-.5794,0;3.7055,-5.3332,0;7.3889,2.9013,0;8.2708,1.6887,0;5.8971,2.7504,0;7.6574,.3148,0;5.2818,1.3775,0;6.0207,-3.3414,0;3.6471,-2.2797,0;5.4074,-4.7153,0;3.0317,-3.6526,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.7663,-.9396,0;6.3579,-1.8525,0;7.0185,-1.6002,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;3.1149,.6937,0;2.7066,-.2192,0;4.0278,.2853,0;3.6194,-.6275,0;.835,1.9145,0; |
| Duplicates | ChEBI3738_p7;ChEBI3739_m1_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3738_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3738_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3738_p7.sdf |