CompChem-Database: details for selected entry

CHEMBL5199902 (2542895)

FormulaC15H12ClN5O6S2
MW457.86
InChIKeyIDRAXNQYNHACIM-FFALWDKENA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms41
Number_Heavy_Atoms29
Number_Rings3
Number_Bonds43
Rotat_Bonds8
Unbranched_Chain1
Chiral_Centers0
ONatoms11
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations1
XLogP30
XLogP0.02
logP4.8132
PSA188.23
MR103.642
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-135.9193
PM7_Total_Energy_ev-5326.22944
PM7_Electronic_Energy_ev-40707.99761
PM7_Dipole_Debye4.87011
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.516
PM7_LUMO_Energy_ev-1.325
PM7_COSMO_Area_square_ang389.05
PM7_COSMO_Volue_cubic_ang446.15
PM7_Electron_Affinity_ev1.325
PM7_Ionization_Energy_ev9.516
PM7_Energy_Gap_ev8.191
PM7_Global_Hardness_ev4.0955
PM7_Global_Softness_ev0.24417043096081065
PM7_Chemical_Potential_ev-5.4205
PM7_Electronigativity_ev5.4205
PM7_Back_Donation_Energy_ev-1.023875
PM7_Electrophilicity_ev3.5870858564277865
OPENEYE_Name2-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESc1ccc(c(c1)Nc2nc(nc(n2)Cl)Nc3ccccc3S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILESClc1nc(nc(n1)Nc1ccccc1S(=O)(=O)O)Nc1ccccc1S(=O)(=O)O
InChI1/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)/f/h17-18,22,25H
InChI_3D1S/C15H12ClN5O6S2/c16-13-19-14(17-9-5-1-3-7-11(9)28(22,23)24)21-15(20-13)18-10-6-2-4-8-12(10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,21,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23,24,25,26,27)(28,29)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,29,19,20,17,18,16,25,21,22,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(22,25)(23,24,26,27)(28,29)/CRV:28.6,29.6/rA:41nCCCCCCCCCCCCCCCNNNNNOOOOOOSSClHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;d13s14;s13d15;d14s15;s9s13;s10s14;;;;;;;s11d21d22s25;s12d23d24s26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s25;s26;/rC:-.005,3.7501,0;-2.3832,-3.3725,0;-.8696,4.2526,0;-2.389,-4.3725,0;-.0021,2.75,0;-1.5171,-2.8725,0;-1.7402,3.75,0;-1.52,-4.8777,0;-.8727,2.2474,0;-.648,-3.3777,0;-1.7461,2.7449,0;-.6451,-4.3828,0;;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;-3.1121,3.1109,0;-2.1121,1.3788,0;-.2831,-5.7499,0;.722,-4.0208,0;-3.4781,1.7449,0;1.084,-5.3879,0;-2.6121,2.2449,0;.2195,-4.8854,0;2.6025,.4974,0;.428,4.0001,0;-2.8154,-3.1212,0;-.8689,4.7526,0;-2.8231,-4.6206,0;.4312,2.5007,0;-1.5163,-2.3725,0;-2.1724,4.0013,0;-1.5229,-5.3777,0;-1.2998,.2462,0;1.3005,-2.7527,0;-3.9112,1.9949,0;1.0825,-5.8879,0;
DuplicatesCHEMBL5199902
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199902.sdf