| CHEMBL106348_p0_t1 (6675) |
| Formula | C20H32N6O5S |
| MW | 468.57 |
| InChIKey | LFSPBUWIBYIALD-WHGZXYICNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 65 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 11 |
| HB_Donor | 4 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 3.09 |
| logP | 1.8346 |
| PSA | 163.02 |
| MR | 133.964 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 319.46366 |
| PM7_Total_Energy_ev | -5637.80479 |
| PM7_Electronic_Energy_ev | -51101.37954 |
| PM7_Dipole_Debye | 16.69682 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -13.154 |
| PM7_LUMO_Energy_ev | -6.026 |
| PM7_COSMO_Area_square_ang | 468.16 |
| PM7_COSMO_Volue_cubic_ang | 562.37 |
| PM7_Electron_Affinity_ev | 6.026 |
| PM7_Ionization_Energy_ev | 13.154 |
| PM7_Energy_Gap_ev | 7.128 |
| PM7_Global_Hardness_ev | 3.564 |
| PM7_Global_Softness_ev | 0.28058361391694725 |
| PM7_Chemical_Potential_ev | -9.59 |
| PM7_Electronigativity_ev | 9.59 |
| PM7_Back_Donation_Energy_ev | -0.891 |
| PM7_Electrophilicity_ev | 12.902370931537599 |
| OPENEYE_Name | [5-[2-[5-[2-(dimethylammonio)ethylamino]-2,4-dinitro-anilino]ethylsulfanylmethyl]-2-furyl]methyl-dimethyl-ammonium |
| SMILES | c1cc(oc1C[NH+](C)C)CSCCNc2cc(c(cc2N(=O)=O)N(=O)=O)NCC[NH+](C)C |
| Canonical_SMILES | C[NH+](CCNc1cc(NCCSCc2ccc(o2)C[NH+](C)C)c(cc1N(=O)=O)N(=O)=O)C |
| InChI | 1/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3/p+2/fC20H32N6O5S/h23-24H/q+2 |
| InChI_3D | 1S/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3/p+2 |
| AuxInfo | 1/1/N:13,14,11,12,1,2,17,18,19,20,3,4,15,16,9,10,5,6,7,8,21,22,26,25,23,24,27,28,29,30,31,32/E:(1,2)(3,4)(27,28)(29,30)/F:m/E:m/CRV:25.5,26.5/rA:64nCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;d4s5;s4d6;d1;d2;;;;;s9;s10;;;s17;s18;s5s17;s6s18;s7;s8;s11s12s15;s13s14s19;d23;d23;d24;d24;s9s10;s16s20;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/rC:;1.0015,0,0;6.5997,.8377,0;8.5084,1.4519,0;7.3419,.1675,0;6.8129,1.82,0;8.2952,.4696,0;7.7684,2.1321,0;-.3065,.9518,0;1.3133,.9518,0;-2.5175,.6179,0;-3.1601,1.8777,0;3.9677,-.772,0;3.3201,-2.0292,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1773,-1.1146,0;5.1193,2.1825,0;5.2249,-1.4195,0;4.1678,1.8749,0;7.1297,-.8097,0;6.0707,2.4902,0;9.0344,-.2038,0;7.9806,3.1094,0;-2.2089,1.5691,0;4.2725,-1.7244,0;9.9873,.0997,0;8.8208,-1.1807,0;7.2404,3.7817,0;8.933,3.4142,0;.5008,1.5426,0;3.2163,1.5672,0;-.2944,-.4041,0;1.2949,-.4049,0;6.1237,.6846,0;8.9851,1.603,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.6718,.1423,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.6356,2.032,0;4.4439,-.6195,0;3.4915,-.9244,0;3.8152,-.2958,0;3.1677,-1.553,0;3.4726,-2.5054,0;2.8439,-2.1817,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;6.0249,-.6384,0;6.3298,-1.5908,0;4.9654,2.6583,0;5.2731,1.7068,0;5.0725,-.9433,0;5.3774,-1.8957,0;4.3216,1.3991,0;4.0139,2.3506,0;7.4998,-1.1459,0;6.1754,2.9791,0;-2.0546,2.0446,0;4.425,-2.2006,0; |
| Duplicates | CHEMBL106348_p0_t1;CHEMBL106348_p7_t0;CHEMBL106348_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106348_p0_t1.sdf |