| CHEMBL110746_s0 (11631) |
| Formula | C27H33N3O4 |
| MW | 463.58 |
| InChIKey | RCYXQLYOCMFODF-CYSPOYASNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 67 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 2 |
| Number_Bonds | 68 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.89 |
| logP | 4.55538 |
| PSA | 108.29 |
| MR | 130.351 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -132.90531 |
| PM7_Total_Energy_ev | -5502.28423 |
| PM7_Electronic_Energy_ev | -53009.9165 |
| PM7_Dipole_Debye | 1.06292 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.569 |
| PM7_LUMO_Energy_ev | -1.385 |
| PM7_COSMO_Area_square_ang | 473.58 |
| PM7_COSMO_Volue_cubic_ang | 612.16 |
| PM7_Electron_Affinity_ev | 1.385 |
| PM7_Ionization_Energy_ev | 9.569 |
| PM7_Energy_Gap_ev | 8.184 |
| PM7_Global_Hardness_ev | 4.092 |
| PM7_Global_Softness_ev | 0.24437927663734116 |
| PM7_Chemical_Potential_ev | -5.477 |
| PM7_Electronigativity_ev | 5.477 |
| PM7_Back_Donation_Energy_ev | -1.023 |
| PM7_Electrophilicity_ev | 3.665387218963832 |
| OPENEYE_Name | ethyl (2~{S})-2-[[(3~{S})-3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-hexanoyl]amino]-3-phenyl-propanoate |
| SMILES | C(#N)c1ccc(cc1)C(=O)NC(CCC)C(C(=O)NC(C(=O)OCC)Cc2ccccc2)(C)C |
| Canonical_SMILES | CCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)c1ccc(cc1)C#N |
| InChI | 1/C27H33N3O4/c1-5-10-23(30-24(31)21-15-13-20(18-28)14-16-21)27(3,4)26(33)29-22(25(32)34-6-2)17-19-11-8-7-9-12-19/h7-9,11-16,22-23H,5-6,10,17H2,1-4H3,(H,29,33)(H,30,31)/f/h29-30H |
| InChI_3D | 1S/C27H33N3O4/c1-5-10-23(30-24(31)21-15-13-20(18-28)14-16-21)27(3,4)26(33)29-22(25(32)34-6-2)17-19-11-8-7-9-12-19/h7-9,11-16,22-23H,5-6,10,17H2,1-4H3,(H,29,33)(H,30,31)/t22-,23-/m0/s1 |
| AuxInfo | 1/1/N:17,18,19,20,22,24,2,3,4,23,9,10,5,6,7,8,21,1,13,11,12,25,26,14,16,15,27,28,30,29,31,33,32,34/E:(3,4)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;;;;;s13;s17;s22;s18;s16s21;s23;s15s19s20s26;t1;s14s26;s15s25;d14;d15;d16;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:4.366,-.634,0;;-.8675,.4975,0;.8675,.4975,0;3.4985,.8635,0;5.2335,.8635,0;3.4985,1.8687,0;5.2335,1.8687,0;-.8675,1.5027,0;.8675,1.5027,0;4.366,.366,0;4.366,2.3764,0;0,2.0104,0;4.366,3.3764,0;1.5,4.8764,0;-1,4.0104,0;4.5,6.8764,0;-3.5,3.1444,0;2.5,5.8764,0;2.5,3.8764,0;0,3.0104,0;4.5,5.8764,0;4.5,4.8764,0;-2.5,3.1444,0;0,4.0104,0;3.5,4.8764,0;2.5,4.8764,0;4.366,-1.634,0;3.5,3.8764,0;1,4.0104,0;5.232,3.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0659,.6129,0;5.6662,.6129,0;3.0648,2.1174,0;5.6673,2.1174,0;-1.3012,1.7514,0;1.3012,1.7514,0;4,6.8764,0;5,6.8764,0;4.5,7.3764,0;-3.5,2.6444,0;-3.5,3.6444,0;-4,3.1444,0;2,5.8764,0;3,5.8764,0;2.5,6.3764,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;-.5,3.0104,0;.5,3.0104,0;5,5.8764,0;4,5.8764,0;4.5,4.3764,0;5,4.8764,0;-2.5,3.6444,0;-2.5,2.6444,0;0,4.5104,0;3.5,5.3764,0;3.067,3.6264,0;1.25,3.5774,0; |
| Duplicates | CHEMBL110746_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110746_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110746_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110746_s0.sdf |