| CHEMBL110542_s0_p7 (11403) |
| Formula | C22H33N6O3 |
| MW | 429.54 |
| InChIKey | CBQAYBBYWCCJQH-NFIJTRCQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 2 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.79 |
| logP | 1.8723 |
| PSA | 133.79 |
| MR | 126.371 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 12.37704 |
| PM7_Total_Energy_ev | -5146.55859 |
| PM7_Electronic_Energy_ev | -50181.76885 |
| PM7_Dipole_Debye | 8.29223 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.44 |
| PM7_LUMO_Energy_ev | -2.603 |
| PM7_COSMO_Area_square_ang | 414.48 |
| PM7_COSMO_Volue_cubic_ang | 533.51 |
| PM7_Electron_Affinity_ev | 2.603 |
| PM7_Ionization_Energy_ev | 11.44 |
| PM7_Energy_Gap_ev | 8.837 |
| PM7_Global_Hardness_ev | 4.4185 |
| PM7_Global_Softness_ev | 0.22632114971144054 |
| PM7_Chemical_Potential_ev | -7.0215 |
| PM7_Electronigativity_ev | 7.0215 |
| PM7_Back_Donation_Energy_ev | -1.104625 |
| PM7_Electrophilicity_ev | 5.578981809437592 |
| OPENEYE_Name | [amino-[4-[[(6~{R},8~{a}~{S})-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-6-carbonyl]amino]butylamino]methylene]ammonium |
| SMILES | c1ccc(cc1)CCC(=O)N2CC(=O)N3C(CCC3C2)C(=O)NCCCCNC(=[NH2+])N |
| Canonical_SMILES | NC(=[NH2])NCCCCNC(=O)[C@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1 |
| InChI | 1/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/p+1/fC22H33N6O3/h25-26H,23-24H2/q+1 |
| InChI_3D | 1S/C22H33N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18,26H,4-5,8-15,23-24H2,(H,25,31)/t17-,18+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,19,20,4,5,17,13,12,18,21,22,14,11,6,16,15,9,7,8,10,23,26,27,28,25,24,31,29,30/E:(2,3)(6,7)(23,24)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;;s12;;s8s12;s13s14;s6;s9s17;;s19;s19;s20;d10;s7s15s16;s9s11s14;s10;s8s21;s10s22;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;s23;/rC:-.8821,6.5137,0;-.0131,6.0187,0;-1.7481,6.0136,0;-.0102,5.0135,0;-1.7452,5.0084,0;-.8762,4.5033,0;.868,-.4979,0;4.2093,-1.1877,0;-.8675,1.5033,0;8.5393,-5.6878,0;;3.2858,.5022,0;2.6938,1.3168,0;.868,1.5137,0;2.6938,-.3126,0;1.736,1.0058,0;-.8733,3.5033,0;-.8704,2.5033,0;5.9413,-3.1877,0;6.8073,-3.6877,0;5.0753,-2.6877,0;7.6733,-4.1878,0;7.6732,-6.1878,0;1.736,-.0013,0;0,1.0058,0;9.4053,-6.1878,0;4.2093,-2.1877,0;8.5393,-4.6878,0;.8674,-1.4979,0;5.0754,-.6877,0;-1.732,1.0008,0;-.8835,7.0137,0;.4188,6.2706,0;-2.1815,6.263,0;.4243,4.766,0;-2.1782,4.7585,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;.5459,1.8961,0;1.1901,1.8961,0;2.4904,-.7694,0;1.3023,.7571,0;-.3733,3.5047,0;-1.3733,3.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;6.1913,-2.7547,0;5.6913,-3.6207,0;6.5573,-4.1208,0;7.0573,-3.2547,0;5.3253,-2.2547,0;4.8253,-3.1207,0;7.4233,-4.6208,0;7.9233,-3.7548,0;7.2402,-5.9378,0;9.4053,-6.6878,0;9.8383,-5.9379,0;3.7763,-2.4376,0;8.9723,-4.4378,0;7.6732,-6.6878,0; |
| Duplicates | CHEMBL110542_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110542_s0_p7.sdf |