| DB07521_s0_p0 (6979) |
| Formula | C22H31Cl2N5OS |
| MW | 484.49 |
| InChIKey | YHTGPUXGIBWHPN-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 65 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 3 |
| ONatoms | 6 |
| HB_Donor | 4 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.64 |
| logP | 4.3499 |
| PSA | 100.16 |
| MR | 142.753 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 1.73351 |
| PM7_Total_Energy_ev | -5057.19143 |
| PM7_Electronic_Energy_ev | -44576.1516 |
| PM7_Dipole_Debye | 6.54701 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.574 |
| PM7_LUMO_Energy_ev | -0.858 |
| PM7_COSMO_Area_square_ang | 491.24 |
| PM7_COSMO_Volue_cubic_ang | 563.54 |
| PM7_Electron_Affinity_ev | 0.858 |
| PM7_Ionization_Energy_ev | 8.574 |
| PM7_Energy_Gap_ev | 7.716 |
| PM7_Global_Hardness_ev | 3.858 |
| PM7_Global_Softness_ev | 0.2592016588906169 |
| PM7_Chemical_Potential_ev | -4.716 |
| PM7_Electronigativity_ev | 4.716 |
| PM7_Back_Donation_Energy_ev | -0.9645 |
| PM7_Electrophilicity_ev | 2.882407465007776 |
| OPENEYE_Name | (1~{R},2~{R},3~{Z},6~{S})-6-chloro-1-[2-[(5-chlorobenzothiophen-3-yl)methylamino]ethyl]-3-[2-[(2~{R})-2-piperidyl]ethylimino]piperazin-2-ol |
| SMILES | c1cc(cc2c1scc2CNCCN3C(C(=NCCC4CCCCN4)NCC3Cl)O)Cl |
| Canonical_SMILES | Clc1ccc2c(c1)c(CNCCN1[C@@H](Cl)CN/C(=NCC[C@H]3CCCCN3)/[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)/f/h28H |
| InChI_3D | 1S/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)/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:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.0061,7.6783,0;3.3287,8.4217,0;2.0385,7.2599,0;3.5195,5.103,0;2.7048,6.5142,0;2.5995,5.5126,0;3.6897,6.7236,0;2.3449,8.2125,0;;-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;1.7334,5.0126,0;-.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;4.1932,5.8514,0;1.6747,8.9546,0;2.7193,.8296,0;4.4952,7.7823,0;3.4818,8.8976,0;1.5494,7.1562,0;3.6236,4.6139,0;-.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;1.9834,4.5796,0;1.4834,5.4456,0;-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;-2.0234,-3.6071,0;.4344,4.7626,0;-1.3066,1.212,0; |
| Duplicates | DB07521_s0_p0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07521_s0_p0.sdf |