CHEMBL5199782_s0 (2542777) |
Formula | C22H25NO6 |
MW | 399.44 |
InChIKey | ZUGHLSBGGIKDNF-HPRFPMAVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 29 |
Number_Rings | 2 |
Number_Bonds | 55 |
Rotat_Bonds | 12 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
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 | 3.02 |
logP | 3.803 |
PSA | 101.93 |
MR | 107.109 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -215.92219 |
PM7_Total_Energy_ev | -4997.994 |
PM7_Electronic_Energy_ev | -39726.472 |
PM7_Dipole_Debye | 2.32361 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.781 |
PM7_LUMO_Energy_ev | -0.703 |
PM7_COSMO_Area_square_ang | 433.97 |
PM7_COSMO_Volue_cubic_ang | 487.17 |
PM7_Electron_Affinity_ev | 0.703 |
PM7_Ionization_Energy_ev | 9.781 |
PM7_Energy_Gap_ev | 9.078 |
PM7_Global_Hardness_ev | 4.539 |
PM7_Global_Softness_ev | 0.2203128442388191 |
PM7_Chemical_Potential_ev | -5.242 |
PM7_Electronigativity_ev | 5.242 |
PM7_Back_Donation_Energy_ev | -1.13475 |
PM7_Electrophilicity_ev | 3.0269402952192115 |
OPENEYE_Name | (2~{R})-3-[(4-benzoylphenyl)methoxy]-2-(~{tert}-butoxycarbonylamino)propanoic acid |
SMILES | c1ccc(cc1)C(=O)c2ccc(cc2)COCC(C(=O)O)NC(=O)OC(C)(C)C |
Canonical_SMILES | O=C(OC(C)(C)C)N[C@@H](C(=O)O)COCc1ccc(cc1)C(=O)c1ccccc1 |
InChI | 1/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/f/h23,25H |
InChI_3D | 1S/C22H25NO6/c1-22(2,3)29-21(27)23-18(20(25)26)14-28-13-15-9-11-17(12-10-15)19(24)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-/m1/s1 |
AuxInfo | 1/1/N:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,25,27,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(25,26)/F:16,17,18,1,2,3,4,5,8,9,6,7,19,20,12,10,11,21,13,14,15,22,23,24,27,25,26,29,28/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10s11;;;;;;s12;;s14s20;s16s17s18;s15s21;d13;d14;d15;s14;s15s22;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-2.6071,5.2656,0;0,3.7604,0;-6.5712,6.3996,0;-6.9372,8.7656,0;-7.8032,11.2656,0;-6.8032,10.2656,0;-8.8032,10.2656,0;-3.4731,5.7656,0;-5.2052,6.7656,0;-6.0712,7.2656,0;-7.8032,10.2656,0;-6.9372,7.7656,0;.866,4.2604,0;-7.5712,6.3996,0;-6.0712,9.2656,0;-6.0712,5.5335,0;-7.8032,9.2656,0;-4.3391,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-8.3032,11.2656,0;-7.3032,11.2656,0;-7.8032,11.7656,0;-6.8032,10.7656,0;-6.8032,9.7656,0;-6.3032,10.2656,0;-8.8032,9.7656,0;-8.8032,10.7656,0;-9.3032,10.2656,0;-3.7231,5.3326,0;-3.2231,6.1986,0;-4.9552,7.1986,0;-5.4552,6.3326,0;-5.8212,7.6986,0;-7.3702,7.5156,0;-6.3212,5.1005,0; |
Duplicates | CHEMBL5199782_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199782_s0.sdf |