CompChem-Database: details for selected entry

CHEMBL100134_p7 (142)

FormulaC23H29BrN3O5S
MW539.46
InChIKeyAWDZLFOJMUGNPS-KNKNHLFTNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms62
Number_Heavy_Atoms33
Number_Rings2
Number_Bonds63
Rotat_Bonds12
Unbranched_Chain4
Chiral_Centers0
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations1
XLogP30
XLogP4.55
logP3.4802
PSA108.76
MR132.498
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol50.8268
PM7_Total_Energy_ev-5641.68394
PM7_Electronic_Energy_ev-56153.68569
PM7_Dipole_Debye13.74816
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.879
PM7_LUMO_Energy_ev-3.487
PM7_COSMO_Area_square_ang425.52
PM7_COSMO_Volue_cubic_ang586.28
PM7_Electron_Affinity_ev3.487
PM7_Ionization_Energy_ev11.879
PM7_Energy_Gap_ev8.392
PM7_Global_Hardness_ev4.196
PM7_Global_Softness_ev0.23832221163012393
PM7_Chemical_Potential_ev-7.683
PM7_Electronigativity_ev7.683
PM7_Back_Donation_Energy_ev-1.049
PM7_Electrophilicity_ev7.033900023832222
OPENEYE_Name4-[4-bromo-2-(hydroxycarbamoyl)-~{N}-(4-methoxyphenyl)sulfonyl-6-methyl-anilino]but-2-ynyl-diethyl-ammonium
SMILESC(#CC[NH+](CC)CC)CN(c1c(cc(cc1C)Br)C(=O)NO)S(=O)(=O)c2ccc(cc2)OC
Canonical_SMILESCC[NH+](CC#CCN(S(=O)(=O)c1ccc(cc1)OC)c1c(C)cc(cc1C(=O)NO)Br)CC
InChI1/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1/fC23H29BrN3O5S/h25-26H/q+1
InChI_3D1S/C23H28BrN3O5S/c1-5-26(6-2)13-7-8-14-27(33(30,31)20-11-9-19(32-4)10-12-20)22-17(3)15-18(24)16-21(22)23(28)25-29/h9-12,15-16,29H,5-6,13-14H2,1-4H3,(H,25,28)/p+1
AuxInfo1/1/N:17,18,16,19,22,23,2,1,3,4,5,6,21,20,8,7,10,14,12,13,9,11,15,33,24,26,25,27,30,28,29,31,32/E:(1,2)(5,6)(9,10)(11,12)(30,31)/F:m/E:m/CRV:33.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s9d10;s3d4;s5d6;s7d8;s9;s10;;;;s1;s2;s17;s18;s15;s11s20;s21s22s23;d15;;;s24;s12s19;s13s25d28d29;s14;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s26;/rC:1.7321,5.0104,0;2.5981,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3832,6.388,0;-3.2507,4.8855,0;-1.5126,5.8854,0;-2.3801,4.3829,0;-1.5155,4.8854,0;;0,2.0104,0;-3.2566,5.8906,0;-.6459,6.3842,0;-2.3787,3.3829,0;3.3301,8.2425,0;5.3301,4.7783,0;.866,-1.5,0;.866,4.5104,0;3.4641,6.0104,0;3.8301,7.3764,0;4.8301,5.6444,0;-.6444,7.3842,0;0,4.0104,0;4.3301,6.5104,0;.2194,5.8829,0;-1,3.0104,0;1,3.0104,0;.2223,7.8829,0;0,-1,0;0,3.0104,0;-4.1226,6.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3817,6.888,0;-3.6829,4.6342,0;-2.8787,3.3821,0;-1.8787,3.3836,0;-2.378,2.8829,0;2.8971,7.9925,0;3.7631,8.4925,0;3.0801,8.6755,0;5.7631,5.0283,0;4.8971,4.5283,0;5.5801,4.3453,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;.616,4.9434,0;1.116,4.0774,0;3.2141,6.4434,0;3.7141,5.5774,0;4.2631,7.6264,0;3.3971,7.1264,0;4.3971,5.3944,0;5.2631,5.8944,0;-1.0771,7.6348,0;.223,8.3829,0;4.7631,6.7604,0;
DuplicatesCHEMBL100134_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100134_p7.sdf