CompChem-Database: details for selected entry

CHEMBL100043_t0 (45)

FormulaC23H26N2O6S2
MW490.59
InChIKeyOCUFGCYPFDLREE-PKRZOPRNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms60
Number_Heavy_Atoms33
Number_Rings3
Number_Bonds62
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor6
OpenEye_HB_Donors1
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP2.48
logP6.1947
PSA158.02
MR133.194
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-120.99711
PM7_Total_Energy_ev-5670.82638
PM7_Electronic_Energy_ev-47561.66696
PM7_Dipole_Debye7.92265
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.997
PM7_LUMO_Energy_ev-1.425
PM7_COSMO_Area_square_ang475.86
PM7_COSMO_Volue_cubic_ang560.2
PM7_Electron_Affinity_ev1.425
PM7_Ionization_Energy_ev8.997
PM7_Energy_Gap_ev7.572
PM7_Global_Hardness_ev3.786
PM7_Global_Softness_ev0.26413100898045433
PM7_Chemical_Potential_ev-5.211
PM7_Electronigativity_ev5.211
PM7_Back_Donation_Energy_ev-0.9465
PM7_Electrophilicity_ev3.5861755150554675
OPENEYE_Name1-[(~{E})-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
SMILESc1ccc(c(c1)C(C)C)Sc2ccc(cc2[N+](=O)[O-])C=CC(=O)N3CCC(CC3)S(=O)(=O)O
Canonical_SMILESO=C(N1CC[C@H](CC1)S(=O)(=O)O)/C=C/c1ccc(c(c1)[N](=O)O)Sc1ccccc1C(C)C
InChI1/C23H26N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,29,30,31)/f/h29H
InChI_3D1S/C23H27N2O6S2/c1-16(2)19-5-3-4-6-21(19)32-22-9-7-17(15-20(22)25(27)28)8-10-23(26)24-13-11-18(12-14-24)33(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,27,28)(H,29,30,31)/b10-8+
AuxInfo1/1/N:21,22,1,2,4,5,3,13,6,14,16,17,18,19,7,23,8,20,9,10,11,12,15,24,25,27,26,28,29,30,31,32,33/E:(1,2)(11,12)(13,14)(27,28)(29,30,31)/F:21,22,1,2,4,5,3,13,6,14,16,17,18,19,7,23,8,20,9,10,11,12,15,24,25,27,26,28,31,29,30,32,33/E:(1,2)(11,12)(13,14)(27,28)(30,31)/CRV:25.5,33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;w13;s14;;;s16;s17;s16s17;;;s9s21s22;s15s18s19;s10;s25;d15;d25;;;;s11s12;s20d29d30s31;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s31;/rC:5.2052,8.776,0;4.3377,8.2785,0;2.5952,4.5104,0;6.0727,8.2785,0;4.3377,7.2733,0;3.4657,5.013,0;3.4627,3.0079,0;2.5981,3.5104,0;6.0727,7.2733,0;4.3332,3.5105,0;5.2052,6.7656,0;4.3391,4.5156,0;1.7321,3.0104,0;.866,3.5104,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;7.0933,5.5353,0;8.0882,7.2703,0;7.5908,6.4028,0;0,2.0104,0;5.1977,3.0079,0;6.0652,3.5054,0;-.866,3.5104,0;5.1948,2.0079,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;5.2052,5.0156,0;1.1236,-1.3417,0;5.2052,9.276,0;3.905,8.5291,0;2.1618,4.7598,0;6.5053,8.5291,0;3.9039,7.0246,0;3.4642,5.513,0;3.4619,2.5079,0;1.7321,2.5104,0;.866,4.0104,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;6.6596,5.784,0;7.5271,5.2866,0;6.8446,5.1015,0;8.522,7.0215,0;7.6545,7.519,0;8.3369,7.704,0;8.0245,6.1541,0;2.2581,-2.022,0;
DuplicatesCHEMBL100043_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100043_t0.sdf