| ChEBI9494 (4331) |
| Formula | C24H24ClN2O |
| MW | 391.92 |
| InChIKey | XUDZMIGAJMGETI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 1 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 55 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.58 |
| logP | 5.7054 |
| PSA | 28.74 |
| MR | 119.532 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 178.76318 |
| PM7_Total_Energy_ev | -4199.16571 |
| PM7_Electronic_Energy_ev | -35479.1631 |
| PM7_Dipole_Debye | 9.60386 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.805 |
| PM7_LUMO_Energy_ev | -4.447 |
| PM7_COSMO_Area_square_ang | 414.23 |
| PM7_COSMO_Volue_cubic_ang | 476.07 |
| PM7_Electron_Affinity_ev | 4.447 |
| PM7_Ionization_Energy_ev | 10.805 |
| PM7_Energy_Gap_ev | 6.358 |
| PM7_Global_Hardness_ev | 3.179 |
| PM7_Global_Softness_ev | 0.31456432840515886 |
| PM7_Chemical_Potential_ev | -7.626 |
| PM7_Electronigativity_ev | 7.626 |
| PM7_Back_Donation_Energy_ev | -0.79475 |
| PM7_Electrophilicity_ev | 9.146882038376848 |
| OPENEYE_Name | [9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium |
| SMILES | c1cc(ccc1c2c3ccc(cc3oc-4cc(=[N+](C)C)ccc24)N(C)C)CCl |
| Canonical_SMILES | ClCc1ccc(cc1)c1c2ccc(=[N](C)C)cc2oc2c1ccc(c2)N(C)C |
| InChI | 1/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1 |
| InChI_3D | 1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3 |
| AuxInfo | 1/0/N:20,21,22,23,4,5,1,2,6,14,3,13,7,15,24,10,8,11,19,9,17,12,18,16,28,25,26,27/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(22,23)(26,27)/CRV:27+1/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;d13;;s8s9;s13d16;d15s17;s14s15;;;;;s10;s11s20s21;d19s22s23;s12s18;s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:3.4627,2.7565,0;1.7277,2.7519,0;.8679,.5079,0;3.46,3.7617,0;1.725,3.7571,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.5912,4.2671,0;0,-1.0057,0;1.7371,-1.0057,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.732,-1.0083,0;6.0803,-2.5062,0;6.9478,-1.0071,0;2.5885,5.2671,0;-.8653,-1.507,0;6.0813,-1.5062,0;2.6038,-1.5046,0;2.5858,6.2671,0;3.896,2.507,0;1.2957,2.5001,0;.8679,1.0079,0;3.8931,4.0116,0;1.2906,4.0046,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;-1.4827,-.5749,0;-1.9814,-1.4417,0;-2.1654,-.759,0;5.5803,-2.5057,0;6.5803,-2.5067,0;6.0798,-3.0062,0;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;2.0885,5.2657,0;3.0885,5.2684,0; |
| Duplicates | ChEBI9494;ChEBI52155_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9494.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9494.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9494.sdf |