| CHEMBL110747 (11632) |
| Formula | C18H30N6O9 |
| MW | 474.47 |
| InChIKey | SZJXGKVAVVHOCL-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 1 |
| Number_Bonds | 63 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 15 |
| HB_Donor | 3 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.89 |
| logP | -1.9449 |
| PSA | 187.62 |
| MR | 112.168 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -325.27901 |
| PM7_Total_Energy_ev | -6389.62472 |
| PM7_Electronic_Energy_ev | -62903.70226 |
| PM7_Dipole_Debye | 3.27492 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.099 |
| PM7_LUMO_Energy_ev | -0.242 |
| PM7_COSMO_Area_square_ang | 382.01 |
| PM7_COSMO_Volue_cubic_ang | 549.25 |
| PM7_Electron_Affinity_ev | 0.242 |
| PM7_Ionization_Energy_ev | 9.099 |
| PM7_Energy_Gap_ev | 8.857 |
| PM7_Global_Hardness_ev | 4.4285 |
| PM7_Global_Softness_ev | 0.2258100937111889 |
| PM7_Chemical_Potential_ev | -4.6705 |
| PM7_Electronigativity_ev | 4.6705 |
| PM7_Back_Donation_Energy_ev | -1.107125 |
| PM7_Electrophilicity_ev | 2.462862171164051 |
| OPENEYE_Name | ~{N}-[3-[3,5-bis[3-[acetyl(hydroxy)amino]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl]-~{N}-hydroxy-acetamide |
| SMILES | c1(=O)n(c(=O)n(c(=O)n1CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O |
| Canonical_SMILES | ON(C(=O)C)CCCn1c(=O)n(CCCN(C(=O)C)O)c(=O)n(c1=O)CCCN(C(=O)C)O |
| InChI | 1/C18H30N6O9/c1-13(25)22(31)10-4-7-19-16(28)20(8-5-11-23(32)14(2)26)18(30)21(17(19)29)9-6-12-24(33)15(3)27/h31-33H,4-12H2,1-3H3 |
| InChI_3D | 1S/C18H30N6O9/c1-13(25)22(31)10-4-7-19-16(28)20(8-5-11-23(32)14(2)26)18(30)21(17(19)29)9-6-12-24(33)15(3)27/h31-33H,4-12H2,1-3H3 |
| AuxInfo | 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,4,5,6,1,2,3,19,20,21,22,23,24,28,29,30,25,26,27,31,32,33/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)(31,32,33)/rA:63nCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;;s10;s11;s12;s10;s11;s12;s1s2s13;s1s3s14;s2s3s15;s4s16;s5s17;s6s18;d1;d2;d3;d4;d5;d6;s22;s23;s24;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s31;s32;s33;/rC:;.8675,-1.5027,0;1.735,0,0;-3.4597,-4.0102,0;1.7335,5.0077,0;5.1947,-4.0102,0;-4.325,-4.5115,0;1.7335,6.0077,0;6.06,-4.5115,0;-1.7306,-2.0077,0;.8675,2.5077,0;3.4656,-2.0077,0;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;-2.5959,-2.509,0;.8675,3.5077,0;4.3309,-2.509,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-3.4612,-3.0102,0;.8675,4.5077,0;5.1962,-3.0102,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.593,-4.509,0;2.5996,4.5077,0;4.328,-4.509,0;-4.3279,-2.5115,0;.0015,5.0077,0;6.0629,-2.5115,0;-4.0744,-4.9441,0;-4.5757,-4.0788,0;-4.7577,-4.7621,0;2.2335,6.0077,0;1.2335,6.0077,0;1.7335,6.5077,0;5.8094,-4.9441,0;6.3107,-4.0788,0;6.4927,-4.7621,0;-1.48,-2.4404,0;-1.9812,-1.5751,0;.3675,2.5077,0;1.3675,2.5077,0;3.7162,-1.5751,0;3.215,-2.4404,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;1.3675,1.5077,0;.3675,1.5077,0;2.3497,-1.9391,0;2.8509,-1.0738,0;-2.8465,-2.0763,0;-2.3453,-2.9416,0;.3675,3.5077,0;1.3675,3.5077,0;4.5815,-2.0763,0;4.0803,-2.9416,0;-4.3287,-2.0115,0;-.4315,4.7577,0;6.0637,-2.0115,0; |
| Duplicates | CHEMBL110747 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110747.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110747.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110747.sdf |