| CHEMBL100105_p0_t1 (109) |
| Formula | C25H24N3O |
| MW | 382.48 |
| InChIKey | DHMQEKDDHWPHCO-YCONAHPPNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 56 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.57 |
| logP | 4.66848 |
| PSA | 61.09 |
| MR | 122.755 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 209.64762 |
| PM7_Total_Energy_ev | -4240.96578 |
| PM7_Electronic_Energy_ev | -36650.06494 |
| PM7_Dipole_Debye | 17.24638 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.101 |
| PM7_LUMO_Energy_ev | -4.465 |
| PM7_COSMO_Area_square_ang | 412.49 |
| PM7_COSMO_Volue_cubic_ang | 479.23 |
| PM7_Electron_Affinity_ev | 4.465 |
| PM7_Ionization_Energy_ev | 12.101 |
| PM7_Energy_Gap_ev | 7.636 |
| PM7_Global_Hardness_ev | 3.818 |
| PM7_Global_Softness_ev | 0.26191723415400736 |
| PM7_Chemical_Potential_ev | -8.283 |
| PM7_Electronigativity_ev | 8.283 |
| PM7_Back_Donation_Energy_ev | -0.9545 |
| PM7_Electrophilicity_ev | 8.984820455735987 |
| OPENEYE_Name | (6~{S},8~{E})-6-methyl-2-oxo-4-(p-tolyl)-8-(p-tolylmethylene)-1,5,6,7-tetrahydro-1,6-naphthyridin-6-ium-3-carbonitrile |
| SMILES | C(#N)c1c(c2c([nH]c1=O)C(=Cc3ccc(cc3)C)C[NH+](C2)C)c4ccc(cc4)C |
| Canonical_SMILES | N#Cc1c(=O)[nH]c2c(c1c1ccc(cc1)C)C[N@H+](C/C/2=Cc1ccc(cc1)C)C |
| InChI | 1/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/p+1/fC25H24N3O/h27-28H/q+1 |
| InChI_3D | 1S/C25H23N3O/c1-16-4-8-18(9-5-16)12-20-14-28(3)15-22-23(19-10-6-17(2)7-11-19)21(13-26)25(29)27-24(20)22/h4-12H,14-15H2,1-3H3,(H,27,29)/p+1/b20-12+ |
| AuxInfo | 1/1/N:24,23,25,8,9,6,7,4,5,2,3,20,1,22,21,13,12,11,10,18,14,16,15,17,19,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s1;s10d14;s15;d16;s17;s14;s11w18;s16;s18;s12;s13;;t1;s17s19;s21s22s25;d19;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;/rC:.8632,-.5049,0;-1.7566,-2.7406,0;-.0216,-2.7503,0;-4.1224,4.4008,0;-4.9899,2.8983,0;-1.7622,-3.7458,0;-.0272,-3.7555,0;-4.993,4.9034,0;-5.8605,3.4009,0;-.8864,-2.248,0;-4.1253,3.4008,0;-.8976,-4.2583,0;-5.8664,4.406,0;;-.8766,-.498,0;-1.7434,.0073,0;-1.7391,1.0162,0;-2.6098,1.5258,0;.0043,1.0087,0;-2.6098,2.5258,0;-2.6098,-.492,0;-3.4805,1.0162,0;-.9031,-5.2583,0;-6.7324,4.906,0;-4.0758,-1.6383,0;1.7264,-1.0097,0;-.868,1.5198,0;-3.4805,.0073,0;.873,1.5041,0;-2.1879,-2.4876,0;.4124,-2.5021,0;-3.6891,4.6502,0;-4.9892,2.3983,0;-2.1974,-3.9921,0;.4051,-4.0066,0;-4.9915,5.4034,0;-6.2927,3.1496,0;-2.1768,2.7758,0;-2.2882,-.8749,0;-2.9305,-.8756,0;-3.9727,.9284,0;-3.6534,1.4854,0;-1.4031,-5.2555,0;-.4031,-5.2611,0;-.9059,-5.7583,0;-6.4824,5.339,0;-6.9824,4.473,0;-7.1654,5.156,0;-3.6056,-1.8084,0;-4.546,-1.4682,0;-4.2459,-2.1085,0;-.8665,2.0198,0;-3.973,.0936,0; |
| Duplicates | CHEMBL100105_p0_t1;CHEMBL100105_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100105_p0_t1.sdf |