| CHEMBL101177_s0 (1255) |
| Formula | C25H34N2O4S |
| MW | 458.61 |
| InChIKey | KWTPIAKKBWNUQT-PJQSKVNONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 67 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.13 |
| logP | 4.4526 |
| PSA | 115.46 |
| MR | 130.204 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -158.8514 |
| PM7_Total_Energy_ev | -5260.87171 |
| PM7_Electronic_Energy_ev | -50737.22004 |
| PM7_Dipole_Debye | 3.58553 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.714 |
| PM7_LUMO_Energy_ev | -0.507 |
| PM7_COSMO_Area_square_ang | 445.91 |
| PM7_COSMO_Volue_cubic_ang | 593.42 |
| PM7_Electron_Affinity_ev | 0.507 |
| PM7_Ionization_Energy_ev | 8.714 |
| PM7_Energy_Gap_ev | 8.207 |
| PM7_Global_Hardness_ev | 4.1035 |
| PM7_Global_Softness_ev | 0.24369440721335445 |
| PM7_Chemical_Potential_ev | -4.6105 |
| PM7_Electronigativity_ev | 4.6105 |
| PM7_Back_Donation_Energy_ev | -1.025875 |
| PM7_Electrophilicity_ev | 2.5900707018398927 |
| OPENEYE_Name | (2~{R})-~{N}-[(1~{S})-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]-2-[(4-methoxy-2-sulfanyl-phenyl)methyl]-4-methyl-pentanamide |
| SMILES | c1cc(ccc1CC(C(=O)NC)NC(=O)C(Cc2ccc(cc2S)OC)CC(C)C)OC |
| Canonical_SMILES | COc1ccc(cc1)C[C@@H](C(=O)NC)NC(=O)[C@@H](Cc1ccc(cc1S)OC)CC(C)C |
| InChI | 1/C25H34N2O4S/c1-16(2)12-19(14-18-8-11-21(31-5)15-23(18)32)24(28)27-22(25(29)26-3)13-17-6-9-20(30-4)10-7-17/h6-11,15-16,19,22,32H,12-14H2,1-5H3,(H,26,29)(H,27,28)/f/h26-27H |
| InChI_3D | 1S/C25H34N2O4S/c1-16(2)12-19(14-18-8-11-21(31-5)15-23(18)32)24(28)27-22(25(29)26-3)13-17-6-9-20(30-4)10-7-17/h6-11,15-16,19,22,32H,12-14H2,1-5H3,(H,26,29)(H,27,28)/t19-,22+/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,19,1,2,3,4,5,6,22,20,21,7,25,8,9,23,10,11,24,12,13,14,26,27,28,29,30,31,32/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;;;;;;s8;s9;;s13s21s22;s14s20;s15s16s22;s14s17;s13s24;d13;d14;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;3.3661,-3.628,0;-.8675,1.5027,0;.8675,1.5027,0;4.3661,-3.6279,0;4.3711,-5.3631,0;;2.866,-4.5,0;0,2.0104,0;4.8712,-4.4911,0;3.366,-5.372,0;.866,-3.5,0;-1,-2,0;-1.134,-5.5,0;-2.134,-4.5,0;-2.5,-2.866,0;-.866,3.5104,0;6.375,-5.3505,0;0,-1,0;1.866,-4.5,0;-.134,-4.5,0;.866,-4.5,0;0,-2,0;-1.134,-4.5,0;-1.5,-2.866,0;0,-3,0;1.7321,-3,0;-1.5,-1.134,0;0,3.0104,0;5.8712,-4.4867,0;2.8686,-6.2395,0;-1.3001,.2469,0;1.3001,.2469,0;3.1154,-3.1954,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6148,-3.1942,0;4.6237,-5.7946,0;-.634,-5.5,0;-1.634,-5.5,0;-1.134,-6,0;-2.134,-5,0;-2.634,-4.5,0;-2.134,-4,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.9431,-5.6024,0;6.8069,-5.0986,0;6.6269,-5.7824,0;.5,-1,0;-.5,-1,0;1.866,-5,0;1.866,-4,0;-.134,-5,0;-.134,-4,0;.866,-5,0;.5,-2,0;-1.134,-4,0;-1.25,-3.299,0;-.433,-3.25,0;2.3686,-6.2409,0; |
| Duplicates | CHEMBL101177_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101177_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101177_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101177_s0.sdf |