CompChem-Database: details for selected entry

CHEMBL100211_t1 (235)

FormulaC21H18N2O4S
MW394.44
InChIKeyLBFQIQIWBZLVHE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds48
Rotat_Bonds7
Unbranched_Chain4
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP4.23
logP5.8808
PSA101.05
MR110.512
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-11.32452
PM7_Total_Energy_ev-4549.15585
PM7_Electronic_Energy_ev-36222.80325
PM7_Dipole_Debye5.99739
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.838
PM7_LUMO_Energy_ev-2.018
PM7_COSMO_Area_square_ang379.92
PM7_COSMO_Volue_cubic_ang460.23
PM7_Electron_Affinity_ev2.018
PM7_Ionization_Energy_ev8.838
PM7_Energy_Gap_ev6.82
PM7_Global_Hardness_ev3.41
PM7_Global_Softness_ev0.2932551319648094
PM7_Chemical_Potential_ev-5.428
PM7_Electronigativity_ev5.428
PM7_Back_Donation_Energy_ev-0.8525
PM7_Electrophilicity_ev4.3201149560117305
OPENEYE_Name(~{E})-5-[3-(benzenesulfonamido)-2-naphthyl]-~{N}-oxo-pent-4-enamide
SMILESc1ccc(cc1)S(=O)(=O)Nc2cc3ccccc3cc2C=CCCC(=O)N=O
Canonical_SMILESO=NC(=O)CC/C=C/c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChI1/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2
InChI_3D1S/C21H18N2O4S/c24-21(22-25)13-7-6-10-18-14-16-8-4-5-9-17(16)15-20(18)23-28(26,27)19-11-2-1-3-12-19/h1-6,8-12,14-15,23H,7,13H2/b10-6+
AuxInfo1/0/N:1,4,5,2,3,18,19,6,7,17,8,9,20,10,11,12,13,14,16,15,21,23,22,24,27,25,26,28/E:(2,3)(11,12)(26,27)/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6s10;d7s11s12;d10;d11s14;d8s9;s14;w17;s18;s19;s20;s15;s21;d21;;;d23;s16s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s19;s20;s20;s22;/rC:4.9877,5.8937,0;;0,1.0057,0;5.8554,5.3964,0;4.1204,5.396,0;.8679,-.4978,0;.8679,1.5135,0;5.8556,4.3912,0;4.1206,4.3908,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.9883,3.8833,0;4.3408,-.4979,0;4.3407,-1.4979,0;5.2066,-1.998,0;6.0726,-2.4981,0;6.9386,-2.9982,0;4.9888,1.8833,0;6.9384,-3.9982,0;7.8046,-2.4983,0;5.9885,2.8836,0;3.9885,2.883,0;7.8044,-4.4983,0;4.9885,2.8833,0;4.9876,6.3937,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2879,5.6472,0;3.6876,5.6465,0;.8677,-.9978,0;.8679,2.0135,0;6.2894,4.1426,0;3.6869,4.1419,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;3.9076,-1.7479,0;4.9566,-2.431,0;5.4567,-1.565,0;5.8225,-2.9311,0;6.3226,-2.0651,0;5.4219,1.6334,0;
DuplicatesCHEMBL100211_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100211_t1.sdf