CompChem-Database: details for selected entry

CHEMBL5199818 (2542813)

FormulaC18H18N2O6
MW358.35
InChIKeyBYJMKAJMYIJWSW-OUPXVBTDNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms26
Number_Rings2
Number_Bonds45
Rotat_Bonds12
Unbranched_Chain3
Chiral_Centers0
ONatoms8
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors3
Lipinski_HB_Donors5
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP0.39
logP2.3709
PSA135.96
MR93.599
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-209.21175
PM7_Total_Energy_ev-4598.68249
PM7_Electronic_Energy_ev-31694.78317
PM7_Dipole_Debye5.17422
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.21
PM7_LUMO_Energy_ev-0.89
PM7_COSMO_Area_square_ang380.22
PM7_COSMO_Volue_cubic_ang410.42
PM7_Electron_Affinity_ev0.89
PM7_Ionization_Energy_ev8.21
PM7_Energy_Gap_ev7.32
PM7_Global_Hardness_ev3.66
PM7_Global_Softness_ev0.273224043715847
PM7_Chemical_Potential_ev-4.55
PM7_Electronigativity_ev4.55
PM7_Back_Donation_Energy_ev-0.915
PM7_Electrophilicity_ev2.828210382513661
OPENEYE_Name5-[[4-(2-carboxyethylcarbamoyl)phenyl]methylamino]-2-hydroxy-benzoic acid
SMILESc1cc(ccc1C(=O)NCCC(=O)O)CNc2ccc(c(c2)C(=O)O)O
Canonical_SMILESOC(=O)CCNC(=O)c1ccc(cc1)CNc1ccc(c(c1)C(=O)O)O
InChI1/C18H18N2O6/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)/f/h19,22,25H
InChI_3D1S/C18H18N2O6/c21-15-6-5-13(9-14(15)18(25)26)20-10-11-1-3-12(4-2-11)17(24)19-8-7-16(22)23/h1-6,9,20-21H,7-8,10H2,(H,19,24)(H,22,23)(H,25,26)
AuxInfo1/1/N:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,23,26,21,22,25/E:(1,2)(3,4)(22,23)(25,26)/F:3,4,1,2,5,6,17,18,7,16,10,8,11,9,12,15,13,14,20,19,24,26,23,21,25,22/E:(1,2)(3,4)/rA:44nCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s10;s15;s17;s11s16;s13s18;d13;d14;d15;s12;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;2.6012,4.5105,0;0,2.0104,0;.866,4.5104,0;2.6071,5.5156,0;0,-1,0;3.4657,4.0079,0;.866,-4.5,0;0,3.0104,0;.866,-3.5,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;3.4627,3.0079,0;0,-5,0;3.4731,6.0156,0;4.3332,4.5054,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.5,3.0104,0;.5,3.0104,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;1.299,-1.25,0;3.4731,6.5156,0;4.7655,4.2541,0;1.7321,-5.5,0;
DuplicatesCHEMBL5199818
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199818.sdf