| DB07521_s0_p7 (6980) |
| Formula | C22H34Cl2N5OS |
| MW | 487.51 |
| InChIKey | YHTGPUXGIBWHPN-REMPBPPDNA-Q |
| Entry_Date | 2023-09-01 |
| Net_Charge | 3 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 68 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 3 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.64 |
| logP | 3.3612 |
| PSA | 120.81 |
| MR | 145.936 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 556.05895 |
| PM7_Total_Energy_ev | -5073.1399 |
| PM7_Electronic_Energy_ev | -45526.72806 |
| PM7_Dipole_Debye | 33.182 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.461 |
| PM7_LUMO_Energy_ev | -9.234 |
| PM7_COSMO_Area_square_ang | 498.26 |
| PM7_COSMO_Volue_cubic_ang | 572.29 |
| PM7_Electron_Affinity_ev | 9.234 |
| PM7_Ionization_Energy_ev | 14.461 |
| PM7_Energy_Gap_ev | 5.227 |
| PM7_Global_Hardness_ev | 2.6135 |
| PM7_Global_Softness_ev | 0.3826286588865506 |
| PM7_Chemical_Potential_ev | -11.8475 |
| PM7_Electronigativity_ev | 11.8475 |
| PM7_Back_Donation_Energy_ev | -0.653375 |
| PM7_Electrophilicity_ev | 26.85350224794337 |
| OPENEYE_Name | (5-chlorobenzothiophen-3-yl)methyl-[2-[(1~{R},2~{R},3~{Z},6~{S})-6-chloro-2-hydroxy-3-[2-[(2~{R})-piperidin-1-ium-2-yl]ethyliminio]piperazin-1-yl]ethyl]ammonium |
| SMILES | c1cc(cc2c1scc2C[NH2+]CCN3C(C(=[NH+]CCC4CCCC[NH2+]4)NCC3Cl)O)Cl |
| Canonical_SMILES | Clc1ccc2c(c1)c(C[NH2+]CCN1[C@@H](Cl)CN/C(=[NH]CC[C@H]3CCCC[NH2+]3)/[C@H]1O)cs2 |
| InChI | 1/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/p+3/fC22H34Cl2N5OS/h25-28H/q+3 |
| InChI_3D | 1S/C22H32Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-28,30H,1-3,6-10,12-13H2/p+2/b27-21-/t17-,20-,22-/m1/s1 |
| AuxInfo | 1/1/N:10,11,12,2,1,19,13,20,22,21,3,18,14,4,6,8,16,5,7,17,9,15,30,31,27,25,23,24,26,28,29/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCN+NN+NN+OSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s10;s10;s11;;s9;s12;s14;s6;s16;s19;;s21;w9s20;s9s14;s13s16;s15s17s21;s18s22;s15;s4s7;s8;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s27;s28;s23;s25;s27;/rC:-.3048,8.8137,0;-1.2873,8.5987,0;-.9263,6.9005,0;1.6822,7.1046,0;.0526,7.1046,0;.8674,6.5126,0;.3638,8.0623,0;-1.598,7.6421,0;;-1.1523,-5.9615,0;-2.1385,-5.796,0;-.5113,-5.1939,0;-2.4873,-4.8533,0;1.7348,0,0;0,1.0051,0;-.8601,-4.2512,0;1.7348,1.0051,0;.8674,5.5126,0;-.8626,-2.5012,0;-.864,-1.5012,0;.8674,2.5126,0;.8674,3.5126,0;-.8653,-.5012,0;.8674,-.4976,0;-1.8499,-4.0761,0;.8674,1.5126,0;.8674,4.5126,0;-.9845,.8296,0;1.3708,8.0623,0;-2.5759,7.4327,0;2.7193,.8296,0;-.1503,9.2892,0;-1.623,8.9693,0;-1.0811,6.425,0;2.1577,6.9502,0;-.7182,-6.2097,0;-1.3203,-6.4325,0;-2.1349,-6.296,0;-2.6304,-5.8859,0;-.0794,-4.942,0;-.1886,-5.5759,0;-2.9185,-5.1064,0;-2.8123,-4.4732,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;-.368,-4.1627,0;1.9076,1.4743,0;1.3674,5.5126,0;.3674,5.5126,0;-1.3626,-2.5019,0;-.3626,-2.5005,0;-1.364,-1.5019,0;-.364,-1.5005,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,-.9976,0;-2.2847,-3.8292,0;1.3674,4.5126,0;-1.3066,1.212,0;-1.2987,-.2518,0;-1.6805,-3.6057,0;.3674,4.5126,0; |
| Duplicates | DB07521_s0_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p7.sdf |