CompChem-Database: details for selected entry

CHEMBL100319_p0 (340)

FormulaC16H16N2S
MW268.38
InChIKeyUGPCCWBXQOIFRO-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds37
Rotat_Bonds4
Unbranched_Chain3
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.47
logP4.0761
PSA42.6
MR82.009
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol72.63991
PM7_Total_Energy_ev-2729.40865
PM7_Electronic_Energy_ev-20630.39881
PM7_Dipole_Debye5.51093
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.601
PM7_LUMO_Energy_ev-0.254
PM7_COSMO_Area_square_ang265.3
PM7_COSMO_Volue_cubic_ang335.08
PM7_Electron_Affinity_ev0.254
PM7_Ionization_Energy_ev8.601
PM7_Energy_Gap_ev8.347
PM7_Global_Hardness_ev4.1735
PM7_Global_Softness_ev0.23960704444710673
PM7_Chemical_Potential_ev-4.4275
PM7_Electronigativity_ev4.4275
PM7_Back_Donation_Energy_ev-1.043375
PM7_Electrophilicity_ev2.348479244039775
OPENEYE_Name3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridine
SMILESc1ccc(cc1)CSCc2cnc3n2c(ccc3)C
Canonical_SMILESCc1cccc2n1c(CSCc1ccccc1)cn2
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
InChI_3D1S/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
AuxInfo1/0/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)/rA:35nCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHH/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;/rC:4.5513,7.033,0;5.2226,6.2917,0;3.5725,6.8279,0;4.9119,5.3357,0;3.2619,5.8719,0;3.2858,.5022,0;3.93,5.121,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;.868,2.5137,0;3.621,4.1699,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;3.3119,3.2189,0;4.7058,7.5085,0;5.7115,6.3964,0;3.2385,7.2,0;5.2476,4.9651,0;2.7725,5.7694,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.368,2.5137,0;1.368,2.5137,0;.868,3.0137,0;4.0965,4.0154,0;3.1454,4.3245,0;2.5273,2.4224,0;3.4784,2.1133,0;
DuplicatesCHEMBL100319_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p0.sdf