CompChem-Database: details for selected entry

CHEMBL5199595_p7 (2542580)

FormulaC14H23N6OS
MW323.44
InChIKeyAHDOCRRLRUPCOH-IZIJURGGNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms45
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds47
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.55
logP0.5357
PSA95.21
MR97.5254
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol172.51427
PM7_Total_Energy_ev-3611.82506
PM7_Electronic_Energy_ev-29215.68025
PM7_Dipole_Debye9.68799
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.949
PM7_LUMO_Energy_ev-4.54
PM7_COSMO_Area_square_ang327.64
PM7_COSMO_Volue_cubic_ang382.53
PM7_Electron_Affinity_ev4.54
PM7_Ionization_Energy_ev11.949
PM7_Energy_Gap_ev7.409
PM7_Global_Hardness_ev3.7045
PM7_Global_Softness_ev0.26994196247806723
PM7_Chemical_Potential_ev-8.2445
PM7_Electronigativity_ev8.2445
PM7_Back_Donation_Energy_ev-0.926125
PM7_Electrophilicity_ev9.174217876906464
OPENEYE_Name7-ethyl-2-[2-(4-methylpiperazin-1-ium-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESc1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C)CC
Canonical_SMILESCCc1cc(=O)n2c(n1)sc(n2)NCC[NH+]1CCN(CC1)C
InChI1/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1/fC14H23N6OS/h15,19H/q+1
InChI_3D1S/C14H22N6OS/c1-3-11-10-12(21)20-14(16-11)22-13(17-20)15-4-5-19-8-6-18(2)7-9-19/h10H,3-9H2,1-2H3,(H,15,17)/p+1
AuxInfo1/1/N:10,11,12,14,13,6,7,8,9,1,2,3,5,4,20,15,16,18,19,17,21,22/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s6;s7;;;s2s10;;s13;s2d4;d5;s3s4s16;s6s7s11;s8s9s13;s5s14;d3;s4s5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s20;s19;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;7.8781,3.4491,0;7.2878,5.0804,0;6.933,3.1071,0;6.3427,4.7384,0;-1.735,2.0007,0;8.9912,4.7743,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;8.0509,4.4341,0;6.1606,3.7501,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;8.3781,3.4491,0;7.9645,2.9566,0;7.039,5.5141,0;7.672,5.4004,0;7.183,2.6741,0;6.5506,2.7849,0;5.8427,4.7412,0;6.2577,5.2311,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;8.8211,5.2445,0;9.1613,4.3042,0;9.4614,4.9445,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;5.6914,3.9229,0;
DuplicatesCHEMBL5199595_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p7.sdf