| CHEMBL103957 (4080) |
| Formula | C23H30N2O2S |
| MW | 398.56 |
| InChIKey | GHRJWXDBCCXKGI-XBXBPLPCNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 59 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.42 |
| logP | 4.4354 |
| PSA | 97 |
| MR | 117.22 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -80.35835 |
| PM7_Total_Energy_ev | -4371.06543 |
| PM7_Electronic_Energy_ev | -40583.20033 |
| PM7_Dipole_Debye | 3.69398 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.79 |
| PM7_LUMO_Energy_ev | -0.497 |
| PM7_COSMO_Area_square_ang | 400.99 |
| PM7_COSMO_Volue_cubic_ang | 529.04 |
| PM7_Electron_Affinity_ev | 0.497 |
| PM7_Ionization_Energy_ev | 8.79 |
| PM7_Energy_Gap_ev | 8.293 |
| PM7_Global_Hardness_ev | 4.1465 |
| PM7_Global_Softness_ev | 0.2411672494875196 |
| PM7_Chemical_Potential_ev | -4.6435 |
| PM7_Electronigativity_ev | 4.6435 |
| PM7_Back_Donation_Energy_ev | -1.036625 |
| PM7_Electrophilicity_ev | 2.600035240564331 |
| OPENEYE_Name | (2~{S})-~{N}-[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]-4-methyl-2-[(2-sulfanylphenyl)methyl]pentanamide |
| SMILES | c1ccc(cc1)CC(C(=O)NC)NC(=O)C(Cc2ccccc2S)CC(C)C |
| Canonical_SMILES | CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1S)CC(C)C)Cc1ccccc1 |
| InChI | 1/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26)/f/h24-25H |
| InChI_3D | 1S/C23H30N2O2S/c1-16(2)13-19(15-18-11-7-8-12-21(18)28)22(26)25-20(23(27)24-3)14-17-9-5-4-6-10-17/h4-12,16,19-20,28H,13-15H2,1-3H3,(H,24,27)(H,25,26)/t19-,20-/m0/s1 |
| AuxInfo | 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,20,18,19,23,10,11,21,22,12,13,14,24,25,26,27,28/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;;s10;s11;;s13s19s20;s14s18;s15s16s20;s14s17;s13s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.6279,8.3765,0;-2.4911,8.8816,0;-.8675,1.5027,0;.8675,1.5027,0;-1.628,7.3765,0;-3.3631,8.3815,0;0,2.0104,0;-2.5,6.8764,0;-3.372,7.3764,0;-1.5,4.8764,0;0,5.0104,0;-3.5,2.8764,0;-2.5,1.8764,0;1.732,5.0104,0;0,3.0104,0;-2.5,5.8764,0;-2.5,3.8764,0;-2.5,4.8764,0;0,4.0104,0;-2.5,2.8764,0;.866,5.5104,0;-1,4.0104,0;-1,5.7425,0;-.866,5.5104,0;-4.2395,6.879,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.1942,8.6252,0;-2.4889,9.3816,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1954,7.1258,0;-3.7946,8.6341,0;-3.5,3.3764,0;-3.5,2.3764,0;-4,2.8764,0;-3,1.8764,0;-2,1.8764,0;-2.5,1.3764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-2,3.8764,0;-3,3.8764,0;-3,4.8764,0;.5,4.0104,0;-2,2.8764,0;.866,6.0104,0;-1.25,3.5774,0;-4.6717,7.1303,0; |
| Duplicates | CHEMBL103957;CHEMBL367748 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103957.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103957.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103957.sdf |