CHEMBL100068_s0 (71) |
Formula | C21H20N2O6 |
MW | 396.4 |
InChIKey | MFJLGVIADSRGKA-JKZKCNJSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 29 |
Number_Rings | 2 |
Number_Bonds | 50 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.52 |
logP | 2.3265 |
PSA | 121.8 |
MR | 104.11 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -187.25438 |
PM7_Total_Energy_ev | -4993.55115 |
PM7_Electronic_Energy_ev | -37891.1888 |
PM7_Dipole_Debye | 3.73768 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.868 |
PM7_LUMO_Energy_ev | -1.248 |
PM7_COSMO_Area_square_ang | 414.86 |
PM7_COSMO_Volue_cubic_ang | 469.11 |
PM7_Electron_Affinity_ev | 1.248 |
PM7_Ionization_Energy_ev | 9.868 |
PM7_Energy_Gap_ev | 8.62 |
PM7_Global_Hardness_ev | 4.31 |
PM7_Global_Softness_ev | 0.23201856148491878 |
PM7_Chemical_Potential_ev | -5.558 |
PM7_Electronigativity_ev | 5.558 |
PM7_Back_Donation_Energy_ev | -1.0775 |
PM7_Electrophilicity_ev | 3.5836849187935034 |
OPENEYE_Name | (~{E})-3-[4-[[(1~{R})-2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-1-phenyl-ethyl]carbamoyl]phenyl]prop-2-enoic acid |
SMILES | c1ccc(cc1)C(C(=O)NCC(=O)OC)NC(=O)c2ccc(cc2)C=CC(=O)O |
Canonical_SMILES | COC(=O)CNC(=O)[C@@H](c1ccccc1)NC(=O)c1ccc(cc1)/C=C/C(=O)O |
InChI | 1/C21H20N2O6/c1-29-18(26)13-22-21(28)19(15-5-3-2-4-6-15)23-20(27)16-10-7-14(8-11-16)9-12-17(24)25/h2-12,19H,13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/f/h22-24H |
InChI_3D | 1S/C21H20N2O6/c1-29-18(26)13-22-21(28)19(15-5-3-2-4-6-15)23-20(27)16-10-7-14(8-11-16)9-12-17(24)25/h2-12,19H,13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/b12-9+/t19-/m1/s1 |
AuxInfo | 1/1/N:19,1,2,3,8,9,4,5,13,6,7,14,20,10,12,11,16,18,21,15,17,23,22,25,28,27,24,26,29/E:(3,4)(5,6)(7,8)(10,11)(24,25)/F:19,1,2,3,8,9,4,5,13,6,7,14,20,10,12,11,16,18,21,15,17,23,22,28,25,27,24,26,29/E:(3,4)(5,6)(7,8)(10,11)/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;w13;s11;s14;;;;s18;s12s17;s15s21;s17s20;d15;d16;d17;d18;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s19;s19;s20;s20;s21;s22;s23;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.0129,3.7589,0;-4.0129,5.4939,0;-3.0077,3.7589,0;-3.0077,5.4939,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5104,4.6264,0;-2.5,4.6264,0;0,2.0104,0;-5.5104,4.6264,0;-6.0104,5.4925,0;-1.5,4.6264,0;-7.0104,5.4925,0;0,4.7604,0;.866,7.2604,0;2.5981,7.2604,0;.866,6.2604,0;0,3.7604,0;-1,3.7604,0;.866,5.2604,0;-1,5.4925,0;-7.5104,4.6264,0;-.866,5.2604,0;0,7.7604,0;-7.5104,6.3585,0;1.732,7.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2635,3.3263,0;-4.2635,5.9266,0;-2.759,3.3252,0;-2.759,5.9277,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.7604,4.1934,0;-5.7604,5.9255,0;2.8481,7.6934,0;2.3481,6.8274,0;3.0311,7.0104,0;.366,6.2604,0;1.366,6.2604,0;.5,3.7604,0;-1.25,3.3274,0;1.299,5.0104,0;-8.0104,6.3585,0; |
Duplicates | CHEMBL100068_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100068_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100068_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100068_s0.sdf |