| DB13607_s0_p0_t0 (11379) |
| Formula | C20H24Cl2N10 |
| MW | 475.38 |
| InChIKey | YNCLPFSAZFGQCD-XBANOFKJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 2.51 |
| logP | 4.2558 |
| PSA | 150 |
| MR | 139.718 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 172.2565 |
| PM7_Total_Energy_ev | -5172.52027 |
| PM7_Electronic_Energy_ev | -42524.73312 |
| PM7_Dipole_Debye | 5.34725 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -8.923 |
| PM7_LUMO_Energy_ev | -0.711 |
| PM7_COSMO_Area_square_ang | 483.99 |
| PM7_COSMO_Volue_cubic_ang | 532.08 |
| PM7_Electron_Affinity_ev | 0.711 |
| PM7_Ionization_Energy_ev | 8.923 |
| PM7_Energy_Gap_ev | 8.212 |
| PM7_Global_Hardness_ev | 4.106 |
| PM7_Global_Softness_ev | 0.24354603019970775 |
| PM7_Chemical_Potential_ev | -4.817 |
| PM7_Electronigativity_ev | 4.817 |
| PM7_Back_Donation_Energy_ev | -1.0265 |
| PM7_Electrophilicity_ev | 2.8255588163662932 |
| OPENEYE_Name | ~{N}1,~{N}4-bis[~{N}-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboxamidine |
| SMILES | c1cc(ccc1NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc3ccc(cc3)Cl)Cl |
| Canonical_SMILES | N=C(N1CCN(CC1)C(=N)NC(=N)Nc1ccc(cc1)Cl)NC(=N)Nc1ccc(cc1)Cl |
| InChI | 1/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)/f/h23-30H |
| InChI_3D | 1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30) |
| AuxInfo | 1/1/N:5,6,7,8,1,2,3,4,17,18,19,20,11,12,9,10,15,16,13,14,31,32,23,24,21,22,27,28,29,30,25,26/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s17;s18;w13;w14;w15;w16;s13s17s18;s14s19s20;s9s15;s10s16;s13s15;s14s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s29;s30;/rC:3.4669,-5.7451,0;1.7319,-5.7451,0;-1.7321,6.7601,0;.0029,6.7601,0;3.4669,-6.7503,0;1.7319,-6.7503,0;-1.7321,7.7653,0;.0029,7.7653,0;2.5994,-5.2476,0;-.8646,6.2626,0;2.5994,-7.258,0;-.8646,8.273,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,-2.9976,0;.0014,4.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,-1.9976,0;1.7334,3.0126,0;.8674,-3.4976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.5994,-3.4976,0;-.8647,4.5126,0;1.7334,-1.9976,0;.0014,3.0126,0;2.5994,-8.258,0;-.8646,9.273,0;3.8996,-5.4945,0;1.2993,-5.4945,0;-2.1648,6.5095,0;.4355,6.5095,0;3.9007,-6.999,0;1.2982,-6.999,0;-2.1659,8.014,0;.4366,8.014,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.0014,-2.4976,0;1.7334,3.5126,0;.8674,-3.9976,0;.8674,5.0126,0;3.0325,-3.2476,0;-1.2977,4.2626,0;2.1664,-1.7476,0;-.4316,2.7626,0; |
| Duplicates | DB13607_s0_p0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13607_s0_p0_t0.sdf |