| CHEMBL111485_p7 (12518) |
| Formula | C20H28N4O4 |
| MW | 388.47 |
| InChIKey | YAPUNMULEJCRPY-CEJAFBGINA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 8 |
| HB_Donor | 6 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.04 |
| logP | -0.8818 |
| PSA | 153.94 |
| MR | 107.524 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 194.08488 |
| PM7_Total_Energy_ev | -4746.35259 |
| PM7_Electronic_Energy_ev | -42372.15084 |
| PM7_Dipole_Debye | 14.09158 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.077 |
| PM7_LUMO_Energy_ev | -5.956 |
| PM7_COSMO_Area_square_ang | 367.13 |
| PM7_COSMO_Volue_cubic_ang | 487.19 |
| PM7_Electron_Affinity_ev | 5.956 |
| PM7_Ionization_Energy_ev | 14.077 |
| PM7_Energy_Gap_ev | 8.121 |
| PM7_Global_Hardness_ev | 4.0605 |
| PM7_Global_Softness_ev | 0.24627508927471986 |
| PM7_Chemical_Potential_ev | -10.0165 |
| PM7_Electronigativity_ev | 10.0165 |
| PM7_Back_Donation_Energy_ev | -1.015125 |
| PM7_Electrophilicity_ev | 12.35442337766285 |
| OPENEYE_Name | [(1~{S})-2-[2-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]ethylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium |
| SMILES | c1cc(ccc1CC(C(=O)NCCNC(=O)C(Cc2ccc(cc2)O)[NH3+])[NH3+])O |
| Canonical_SMILES | [NH3+][C@H](C(=O)NCCNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])Cc1ccc(cc1)O |
| InChI | 1/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/p+2/fC20H28N4O4/h21-24H/q+2 |
| InChI_3D | 1S/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/p+2/t17-,18+ |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,17,18,15,16,9,10,11,12,19,20,13,14,21,22,23,24,27,28,25,26/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)/gE:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s13s15;s14s16;s19;s20;s13s17;s14s18;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s27;s28;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-5.1325,-6.2296,0;-6.8675,-6.2296,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1325,-7.2348,0;-6.8675,-7.2348,0;;-6,-5.7321,0;0,2.0104,0;-6,-7.7425,0;-1,-2,0;-5,-3.7321,0;0,-1,0;-6,-4.7321,0;-2.5,-2.866,0;-3.5,-2.866,0;0,-2,0;-6,-3.7321,0;1,-2,0;-6,-2.7321,0;-1.5,-2.866,0;-4.5,-2.866,0;-1.5,-1.134,0;-4.5,-4.5981,0;0,3.0104,0;-6,-8.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6999,-5.9789,0;-7.3001,-5.9789,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.6988,-7.4835,0;-7.3012,-7.4835,0;.5,-1,0;-.5,-1,0;-6.5,-4.7321,0;-5.5,-4.7321,0;-2.5,-2.366,0;-2.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;0,-2.5,0;-6.5,-3.7321,0;1,-1.5,0;1,-2.5,0;-6.5,-2.7321,0;-5.5,-2.7321,0;-1.25,-3.299,0;-4.75,-2.433,0;-.433,3.2604,0;-5.567,-8.9925,0;1.5,-2,0;-6,-2.2321,0; |
| Duplicates | CHEMBL111485_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p7.sdf |