| CHEMBL100983_s0_p0 (1040) |
| Formula | C17H36FN7O2 |
| MW | 389.52 |
| InChIKey | ZWNUSKPHVGEFLK-BBPQPVIANA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 0 |
| Number_Bonds | 62 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 6 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 9 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.96 |
| logP | 2.3829 |
| PSA | 160.65 |
| MR | 104.496 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -136.04283 |
| PM7_Total_Energy_ev | -4934.34121 |
| PM7_Electronic_Energy_ev | -41865.90511 |
| PM7_Dipole_Debye | 8.37727 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.444 |
| PM7_LUMO_Energy_ev | 0.587 |
| PM7_COSMO_Area_square_ang | 421.89 |
| PM7_COSMO_Volue_cubic_ang | 524.17 |
| PM7_Electron_Affinity_ev | -0.587 |
| PM7_Ionization_Energy_ev | 8.444 |
| PM7_Energy_Gap_ev | 9.031 |
| PM7_Global_Hardness_ev | 4.5155 |
| PM7_Global_Softness_ev | 0.22145941756173182 |
| PM7_Chemical_Potential_ev | -3.9285 |
| PM7_Electronigativity_ev | 3.9285 |
| PM7_Back_Donation_Energy_ev | -1.128875 |
| PM7_Electrophilicity_ev | 1.7089040250249141 |
| OPENEYE_Name | (2~{S})-~{N}-[4-(3-aminopropylamino)butyl]-2-fluoro-~{N}'-(6-guanidinohexyl)propanediamide |
| SMILES | C(=O)(C(C(=O)NCCCCNCCCN)F)NCCCCCCN=C(N)N |
| Canonical_SMILES | NCCCNCCCCNC(=O)[C@H](C(=O)NCCCCCCN=C(N)N)F |
| InChI | 1/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/f/h23-24H,20-21H2 |
| InChI_3D | 1S/C17H36FN7O2/c18-14(16(27)24-12-6-5-9-22-10-7-8-19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/t14-/m0/s1 |
| AuxInfo | 1/1/N:5,4,7,6,9,8,10,15,14,16,12,13,11,17,1,2,3,27,21,19,20,24,22,23,18,25,26/E:(20,21)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s8;;s6;s7;s8;s9;s10;s10;s1s2;d3s11;s3;s3;s15;s1s12;s2s13;s14s16;d1;d2;s17;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;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-1,-1.7321,0;-8,0,0;-4.5,.866,0;-3.5,.866,0;-5.5,.866,0;-2.5,.866,0;-1.5,-4.3301,0;-2,-5.1962,0;-2,-8.6603,0;-6.5,.866,0;-1.5,.866,0;-1,-3.4641,0;-2.5,-6.0622,0;-1.5,-9.5263,0;-2.5,-7.7942,0;-.5,-.866,0;-7.5,.866,0;-9,0,0;-7.5,-.866,0;-1,-10.3923,0;-.5,.866,0;-.5,-2.5981,0;-3,-6.9282,0;1,0,0;-2,-1.7321,0;.366,-1.366,0;-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;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.567,-5.4462,0;-2.433,-4.9462,0;-2.433,-8.9103,0;-1.567,-8.4103,0;-6.5,1.366,0;-6.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-1.433,-3.2141,0;-.567,-3.7141,0;-2.067,-6.3122,0;-2.933,-5.8122,0;-1.067,-9.2763,0;-1.933,-9.7763,0;-2.933,-8.0442,0;-2.067,-7.5442,0;-.933,-.616,0;-9.25,.433,0;-9.25,-.433,0;-7.75,-1.299,0;-7,-.866,0;-.5,-10.3923,0;-1.25,-10.8253,0;-.25,1.299,0;0,-2.5981,0;-3.5,-6.9282,0; |
| Duplicates | CHEMBL100983_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100983_s0_p0.sdf |