CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108757_t1 (9379)

Formula C₁₅H₁₂FN₃OS

MW 301.34

InChIKey NGBQSNGTCAJHFD-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.293

PSA 86.84

MR 81.7594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.23609

PM7_Total_Energy_ev -3500.01345

PM7_Electronic_Energy_ev -23048.06851

PM7_Dipole_Debye 5.02374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 304.86

PM7_COSMO_Volue_cubic_ang 334.98

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.7906749555950268

OPENEYE_Name 4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-1~{H}-pyridin-2-one

SMILES c1cc(ccc1c2c(nc([nH]2)SC)c3cc[nH]c(=O)c3)F

Canonical_SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1cc[nH]c(=O)c1

InChI 1/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,20,16,17,18,19,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7s13;s11s14;s12d14;d13;s10;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;0,2.5104,0;-.7987,-2.9453,0;

Duplicates CHEMBL108757_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.sdf

Formula	C₁₅H₁₂FN₃OS
MW	301.34
InChIKey	NGBQSNGTCAJHFD-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.293
PSA	86.84
MR	81.7594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.23609
PM7_Total_Energy_ev	-3500.01345
PM7_Electronic_Energy_ev	-23048.06851
PM7_Dipole_Debye	5.02374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	304.86
PM7_COSMO_Volue_cubic_ang	334.98
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.7906749555950268
OPENEYE_Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-1~{H}-pyridin-2-one
SMILES	c1cc(ccc1c2c(nc([nH]2)SC)c3cc[nH]c(=O)c3)F
Canonical_SMILES	CSc1nc(c([nH]1)c1ccc(cc1)F)c1cc[nH]c(=O)c1
InChI	1/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C15H12FN3OS/c1-21-15-18-13(9-2-4-11(16)5-3-9)14(19-15)10-6-7-17-12(20)8-10/h2-8H,1H3,(H,17,20)(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,7,6,8,9,10,13,11,12,14,20,16,17,18,19,21/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s8;s9d11;s6;;;s7s13;s11s14;s12d14;d13;s10;s14s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s17;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;.6818,-4.2652,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;0,2.5104,0;-.7987,-2.9453,0;
Duplicates	CHEMBL108757_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108757_t1.sdf