| DB13254_s0 (10984) |
| Formula | C22H28N |
| MW | 306.47 |
| InChIKey | ZYEPZINLLPPBMI-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.42 |
| logP | 5.0961 |
| PSA | 0 |
| MR | 105.23 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 174.37282 |
| PM7_Total_Energy_ev | -3259.86475 |
| PM7_Electronic_Energy_ev | -28883.17169 |
| PM7_Dipole_Debye | 10.68817 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.055 |
| PM7_LUMO_Energy_ev | -3.367 |
| PM7_COSMO_Area_square_ang | 341.05 |
| PM7_COSMO_Volue_cubic_ang | 427.09 |
| PM7_Electron_Affinity_ev | 3.367 |
| PM7_Ionization_Energy_ev | 12.055 |
| PM7_Energy_Gap_ev | 8.688 |
| PM7_Global_Hardness_ev | 4.344 |
| PM7_Global_Softness_ev | 0.2302025782688766 |
| PM7_Chemical_Potential_ev | -7.711 |
| PM7_Electronigativity_ev | 7.711 |
| PM7_Back_Donation_Energy_ev | -1.086 |
| PM7_Electrophilicity_ev | 6.843867518416206 |
| OPENEYE_Name | (2~{R})-3-benzhydrylidene-1,1-diethyl-2-methyl-pyrrolidin-1-ium |
| SMILES | c1ccc(cc1)C(=C2CC[N+](C2C)(CC)CC)c3ccccc3 |
| Canonical_SMILES | CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)[C@H]1C |
| InChI | 1/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1 |
| InChI_3D | 1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1/t18-/m1/s1 |
| AuxInfo | 1/0/N:19,20,18,21,22,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,13,14,23/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(19,20)/CRV:23+1/rA:51cCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12d13;s13;s15;s13;s17;;;s19;s20;s16s17s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:.1903,-4.1662,0;-4.7698,-1.0165,0;-.8044,-4.0632,0;.7816,-3.3596,0;-4.1832,-.2065,0;-4.3669,-1.9317,0;-1.212,-3.1444,0;.3739,-2.4408,0;-3.1837,-.3129,0;-3.3673,-2.0381,0;-.6249,-2.3285,0;-2.7707,-1.2292,0;;-1.0305,-1.4144,0;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-1.2203,.5456,0;-1.3437,3.5823,0;2.3391,3.5879,0;-.673,2.8406,0;1.6706,2.8441,0;.5008,1.5426,0;.3931,-4.6232,0;-5.267,-.9635,0;-1.0982,-4.4678,0;1.2787,-3.4133,0;-4.3867,.2503,0;-4.6619,-2.3354,0;-1.7094,-3.0929,0;.6695,-2.0375,0;-2.8905,.0921,0;-3.1659,-2.4958,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;-1.4234,1.0025,0;-1.0172,.0887,0;-1.6772,.3425,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.9672,3.9221,0;2.6733,3.9598,0;2.711,3.2536,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.2988,3.1784,0;2.0425,2.5099,0; |
| Duplicates | DB13254_s0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13254_s0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13254_s0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13254_s0.sdf |