| CHEMBL104004_p0_t1 (4121) |
| Formula | C22H31N5O3 |
| MW | 413.52 |
| InChIKey | IRZLOKVYNCZLGT-ODYIXCBCNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 63 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 6 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 1.26 |
| logP | -0.7185 |
| PSA | 103.1 |
| MR | 123.549 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 249.88847 |
| PM7_Total_Energy_ev | -4923.30168 |
| PM7_Electronic_Energy_ev | -43092.50689 |
| PM7_Dipole_Debye | 16.25618 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.464 |
| PM7_LUMO_Energy_ev | -5.673 |
| PM7_COSMO_Area_square_ang | 445.6 |
| PM7_COSMO_Volue_cubic_ang | 508.73 |
| PM7_Electron_Affinity_ev | 5.673 |
| PM7_Ionization_Energy_ev | 12.464 |
| PM7_Energy_Gap_ev | 6.791 |
| PM7_Global_Hardness_ev | 3.3955 |
| PM7_Global_Softness_ev | 0.2945074363127669 |
| PM7_Chemical_Potential_ev | -9.0685 |
| PM7_Electronigativity_ev | 9.0685 |
| PM7_Back_Donation_Energy_ev | -0.848875 |
| PM7_Electrophilicity_ev | 12.109805956412899 |
| OPENEYE_Name | 2-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-dimethyl-ammonium |
| SMILES | c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)O)NCC[NH+](C)C |
| Canonical_SMILES | C[NH+](CCNC(=O)c1ccc(c2c1[nH]c1ccc(cc1c2=O)O)NCC[NH+](C)C)C |
| InChI | 1/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2/fC22H31N5O3/h24-27H/q+2 |
| InChI_3D | 1S/C22H29N5O3/c1-26(2)11-9-23-18-8-6-15(22(30)24-10-12-27(3)4)20-19(18)21(29)16-13-14(28)5-7-17(16)25-20/h5-8,13,23,28H,9-12H2,1-4H3,(H,24,30)(H,25,29)/p+2 |
| AuxInfo | 1/1/N:15,16,17,18,4,1,2,3,19,20,21,22,5,12,8,6,9,11,7,10,13,14,24,25,23,26,27,30,28,29/E:(1,2)(3,4)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2d6;s7d8;s3d7;s4d5;s6s7;s8;;;;;;;s19;s20;s9s10;s11s19;s14s20;s15s16s21;s17s18s22;d13;d14;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;/rC:0,-1.0057,0;4.3422,-1.5068,0;;5.2158,-1.0053,0;4.3415,.5094,0;3.4735,.0022,0;1.7358,0,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;.8676,-2.5033,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-.9996,-6.0027,0;.0001,-7.003,0;.0019,2.0079,0;.0011,-4.003,0;-.8642,2.5079,0;.0007,-5.003,0;2.6038,-1.5046,0;.8679,1.5079,0;.0014,-3.003,0;-1.7302,3.0079,0;.0004,-6.003,0;2.5985,1.5067,0;1.7334,-3.0036,0;6.0818,.5022,0;-.4326,-1.2564,0;4.3417,-2.0068,0;-.4337,.2487,0;5.6486,-1.2557,0;4.3406,1.0094,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;.2519,2.4409,0;-.2481,1.5749,0;.5011,-4.0032,0;-.4989,-4.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-.4993,-5.0029,0;.5007,-5.0032,0;2.6033,-2.0046,0;1.3009,1.7579,0;-.4315,-2.7529,0;-1.4802,3.4409,0;.5004,-6.0032,0;6.0821,1.0022,0; |
| Duplicates | CHEMBL104004_p0_t1;CHEMBL104004_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104004_p0_t1.sdf |