CompChem-Database: details for selected entry

CHEMBL100068_s0 (71)

FormulaC21H20N2O6
MW396.4
InChIKeyMFJLGVIADSRGKA-JKZKCNJSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms29
Number_Rings2
Number_Bonds50
Rotat_Bonds12
Unbranched_Chain2
Chiral_Centers1
ONatoms8
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP1.52
logP2.3265
PSA121.8
MR104.11
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-187.25438
PM7_Total_Energy_ev-4993.55115
PM7_Electronic_Energy_ev-37891.1888
PM7_Dipole_Debye3.73768
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.868
PM7_LUMO_Energy_ev-1.248
PM7_COSMO_Area_square_ang414.86
PM7_COSMO_Volue_cubic_ang469.11
PM7_Electron_Affinity_ev1.248
PM7_Ionization_Energy_ev9.868
PM7_Energy_Gap_ev8.62
PM7_Global_Hardness_ev4.31
PM7_Global_Softness_ev0.23201856148491878
PM7_Chemical_Potential_ev-5.558
PM7_Electronigativity_ev5.558
PM7_Back_Donation_Energy_ev-1.0775
PM7_Electrophilicity_ev3.5836849187935034
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
SMILESc1ccc(cc1)C(C(=O)NCC(=O)OC)NC(=O)c2ccc(cc2)C=CC(=O)O
Canonical_SMILESCOC(=O)CNC(=O)[C@@H](c1ccccc1)NC(=O)c1ccc(cc1)/C=C/C(=O)O
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesCHEMBL100068_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