| CHEMBL101566_s0_p0 (1657) |
| Formula | C18H39N7O3 |
| MW | 401.55 |
| InChIKey | JALZNCGPWNCLNN-BBPQPVIANA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 67 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 0 |
| Number_Bonds | 66 |
| Rotat_Bonds | 21 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 7 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.9 |
| logP | 1.7958 |
| PSA | 180.88 |
| MR | 110.414 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -150.21123 |
| PM7_Total_Energy_ev | -4927.92471 |
| PM7_Electronic_Energy_ev | -44104.32 |
| PM7_Dipole_Debye | 5.67968 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.894 |
| PM7_LUMO_Energy_ev | 0.675 |
| PM7_COSMO_Area_square_ang | 442.4 |
| PM7_COSMO_Volue_cubic_ang | 547.16 |
| PM7_Electron_Affinity_ev | -0.675 |
| PM7_Ionization_Energy_ev | 8.894 |
| PM7_Energy_Gap_ev | 9.569 |
| PM7_Global_Hardness_ev | 4.7845 |
| PM7_Global_Softness_ev | 0.20900825582610513 |
| PM7_Chemical_Potential_ev | -4.1095 |
| PM7_Electronigativity_ev | 4.1095 |
| PM7_Back_Donation_Energy_ev | -1.196125 |
| PM7_Electrophilicity_ev | 1.7648646932803846 |
| OPENEYE_Name | (2~{S})-~{N}-[4-(3-aminopropylamino)butyl]-~{N}'-(6-guanidinohexyl)-2-hydroxy-butanediamide |
| SMILES | C(=O)(CC(C(=O)NCCCCNCCCN)O)NCCCCCCN=C(N)N |
| Canonical_SMILES | NCCCNCCCCNC(=O)[C@H](CC(=O)NCCCCCCN=C(N)N)O |
| InChI | 1/C18H39N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,26H,1-14,19H2,(H,23,27)(H,24,28)(H4,20,21,25)/f/h23-24H,20-21H2 |
| InChI_3D | 1S/C18H39N7O3/c19-8-7-10-22-9-5-6-12-24-17(28)15(26)14-16(27)23-11-3-1-2-4-13-25-18(20)21/h15,22,26H,1-14,19H2,(H,23,27)(H,24,28)(H4,20,21,25)/t15-/m0/s1 |
| AuxInfo | 1/1/N:6,5,8,7,10,9,11,16,15,17,13,14,12,4,18,1,2,3,22,20,21,25,23,24,19,28,26,27/E:(20,21)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;;s9;;s7;s8;s9;s10;s11;s11;s2s4;d3s12;s3;s3;s16;s1s13;s2s14;s15s17;d1;d2;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s25;s28;/rC:;-1.5,-2.5981,0;-8,0,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-2,-5.1962,0;-2.5,-6.0622,0;-2.5,-9.5263,0;-6.5,.866,0;-1.5,.866,0;-1.5,-4.3301,0;-3,-6.9282,0;-2,-10.3923,0;-3,-8.6603,0;-1,-1.7321,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-1.5,-11.2583,0;-.5,.866,0;-1,-3.4641,0;-3.5,-7.7942,0;1,0,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-2.933,-9.7763,0;-2.067,-9.2763,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-2.567,-7.1782,0;-3.433,-6.6782,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-.567,-1.9821,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-1,-11.2583,0;-1.75,-11.6913,0;-.25,1.299,0;-.5,-3.4641,0;-4,-7.7942,0;-2.299,-1.4821,0; |
| Duplicates | CHEMBL101566_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101566_s0_p0.sdf |