CompChem-Database: details for selected entry

CHEMBL5199595_p0 (2542579)

FormulaC14H22N6OS
MW322.43
InChIKeyAHDOCRRLRUPCOH-YAQRNVERNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds46
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.55
logP0.3215
PSA94.01
MR96.5627
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol52.83951
PM7_Total_Energy_ev-3604.07263
PM7_Electronic_Energy_ev-26221.86405
PM7_Dipole_Debye5.41989
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.881
PM7_LUMO_Energy_ev-1.671
PM7_COSMO_Area_square_ang354.21
PM7_COSMO_Volue_cubic_ang380.73
PM7_Electron_Affinity_ev1.671
PM7_Ionization_Energy_ev8.881
PM7_Energy_Gap_ev7.21
PM7_Global_Hardness_ev3.605
PM7_Global_Softness_ev0.27739251040221913
PM7_Chemical_Potential_ev-5.276
PM7_Electronigativity_ev5.276
PM7_Back_Donation_Energy_ev-0.90125
PM7_Electrophilicity_ev3.8607733703190013
OPENEYE_Name7-ethyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESc1c(nc2n(c1=O)nc(s2)NCCN3CCN(CC3)C)CC
Canonical_SMILESCCc1cc(=O)n2c(n1)sc(n2)NCCN1CCN(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)/f/h15H
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)
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:44nCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.7907,4.8442,0;7.2931,3.9769,0;5.2882,3.9737,0;6.7906,3.1064,0;-1.735,2.0007,0;7.2906,5.7075,0;-.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;6.7906,4.8415,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;2.6938,1.3169,0;-.4327,-.2506,0;5.8784,5.3364,0;5.321,5.0156,0;7.6764,3.6558,0;7.6755,4.299,0;4.9057,4.2958,0;4.9039,3.6538,0;6.7057,2.6136,0;7.2608,2.9363,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;7.7236,5.4575,0;6.8576,5.9575,0;7.5406,6.1405,0;-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;
DuplicatesCHEMBL5199595_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199595_p0.sdf