CompChem-Database: details for selected entry

CHEMBL100319_p7 (341)

FormulaC16H17N2S
MW269.38
InChIKeyUGPCCWBXQOIFRO-XFJMOUTONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms36
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds38
Rotat_Bonds4
Unbranched_Chain3
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.8
logP4.2903
PSA45.5
MR82.9717
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol210.32457
PM7_Total_Energy_ev-2736.76856
PM7_Electronic_Energy_ev-20934.33698
PM7_Dipole_Debye6.93405
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.728
PM7_LUMO_Energy_ev-4.527
PM7_COSMO_Area_square_ang269.58
PM7_COSMO_Volue_cubic_ang338.23
PM7_Electron_Affinity_ev4.527
PM7_Ionization_Energy_ev11.728
PM7_Energy_Gap_ev7.201
PM7_Global_Hardness_ev3.6005
PM7_Global_Softness_ev0.2777392028884877
PM7_Chemical_Potential_ev-8.1275
PM7_Electronigativity_ev8.1275
PM7_Back_Donation_Energy_ev-0.900125
PM7_Electrophilicity_ev9.173205978336343
OPENEYE_Name3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridin-1-ium
SMILESc1ccc(cc1)CSCc2c[nH+]c3n2c(ccc3)C
Canonical_SMILESCc1cccc2n1c(CSCc1ccccc1)c[nH]2
InChI1/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/p+1/fC16H17N2S/h17H/q+1
InChI_3D1S/C16H17N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
AuxInfo1/1/N:14,1,2,3,11,12,4,5,10,6,15,16,13,7,8,9,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;d10;s11;d12;s13;s7;s8;s6d9;s8s9s13;s15s16;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;/rC:4.5508,-7.0347,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;3.2858,-.5036,0;3.9297,-5.1227,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;.8674,-2.5037,0;3.6207,-4.1716,0;3.0028,-2.2695,0;2.6938,.311,0;1.736,-1.0071,0;3.3117,-3.2205,0;4.7053,-7.5103,0;3.238,-7.2016,0;5.7111,-6.3982,0;2.7721,-5.771,0;5.2473,-4.9669,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;
DuplicatesCHEMBL100319_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.sdf