CompChem-Database: details for selected entry

CHEMBL100164 (179)

FormulaC20H19ClN2O5
MW402.83
InChIKeyGDOCTXXUSWKFKD-DBPQDODONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms28
Number_Rings2
Number_Bonds48
Rotat_Bonds12
Unbranched_Chain4
Chiral_Centers1
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.88
logP3.8219
PSA104.73
MR104.151
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-154.27778
PM7_Total_Energy_ev-4828.63998
PM7_Electronic_Energy_ev-37248.99717
PM7_Dipole_Debye4.92033
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.333
PM7_LUMO_Energy_ev-0.7
PM7_COSMO_Area_square_ang400.45
PM7_COSMO_Volue_cubic_ang466.28
PM7_Electron_Affinity_ev0.7
PM7_Ionization_Energy_ev9.333
PM7_Energy_Gap_ev8.633
PM7_Global_Hardness_ev4.3165
PM7_Global_Softness_ev0.23166917641607784
PM7_Chemical_Potential_ev-5.0165
PM7_Electronigativity_ev5.0165
PM7_Back_Donation_Energy_ev-1.079125
PM7_Electrophilicity_ev2.915008948221939
OPENEYE_Name(2~{S})-3-[4-(allylcarbamoyloxy)phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
SMILESc1ccc(c(c1)C(=O)NC(C(=O)O)Cc2ccc(cc2)OC(=O)NCC=C)Cl
Canonical_SMILESC=CCNC(=O)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1ccccc1Cl
InChI1/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/f/h22-23,25H
InChI_3D1S/C20H19ClN2O5/c1-2-11-22-20(27)28-14-9-7-13(8-10-14)12-17(19(25)26)23-18(24)15-5-3-4-6-16(15)21/h2-10,17H,1,11-12H2,(H,22,27)(H,23,24)(H,25,26)/t17-/m0/s1
AuxInfo1/1/N:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,24,26,25,27/E:(7,8)(9,10)(25,26)/F:13,14,1,2,3,8,4,5,6,7,19,18,10,11,9,12,20,15,16,17,28,22,21,23,26,24,25,27/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s9;;;s10;s14;s16s18;s15s20;s17s19;d15;d16;d17;s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s18;s18;s19;s19;s20;s21;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3405,5.4925,0;5.2035,3.9874,0;5.2125,5.9925,0;6.0756,4.4874,0;-.8675,1.5027,0;.8675,1.5027,0;4.3404,4.4925,0;6.0845,5.4925,0;0,2.0104,0;6.9638,9.99,0;7.8283,9.4874,0;1.735,2.0001,0;2.108,4.3651,0;6.9549,6.99,0;3.4729,3.995,0;7.8253,8.4874,0;2.6054,3.4976,0;1.7379,3.0001,0;7.8224,7.4874,0;2.5995,1.4976,0;2.6106,5.2296,0;6.0904,7.4925,0;1.108,4.368,0;6.952,5.99,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9078,5.7431,0;5.2013,3.4874,0;5.2125,6.4925,0;6.5071,4.2349,0;-1.3012,1.7514,0;6.9652,10.4899,0;6.53,9.7412,0;8.262,9.7361,0;3.7217,3.5613,0;3.2242,4.4288,0;8.3253,8.4859,0;7.3254,8.4889,0;2.8542,3.0638,0;1.3057,3.2514,0;8.2547,7.2361,0;.8593,4.8018,0;
DuplicatesCHEMBL100164
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100164.sdf