CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109383_t0 (10072)

Formula C₂₁H₁₅ClFN₃S

MW 395.88

InChIKey XAASQGKUADHAGH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 6.2235

PSA 66.87

MR 108.431

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.78656

PM7_Total_Energy_ev -4248.56696

PM7_Electronic_Energy_ev -31304.82503

PM7_Dipole_Debye 5.15386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 393.87

PM7_COSMO_Volue_cubic_ang 445.36

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.1628760504201683

OPENEYE_Name 4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-2-chloro-pyridine

SMILES c1ccc(cc1)CSc2nc(c([nH]2)c3ccnc(c3)Cl)c4ccc(cc4)F

Canonical_SMILES Clc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SCc1ccccc1

InChI 1/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)/f/h26H

InChI_3D 1S/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,12,11,21,15,13,14,16,19,17,18,20,27,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNFSClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;s15;s12d19;s17d20;s18s20;s16;s20s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:5.0754,-2.9382,0;4.6698,-3.8522,0;4.4914,-2.1264,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;3.6699,-3.9556,0;3.4915,-2.2298,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;3.0757,-3.1449,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;2.081,-3.2477,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-5.3357,-.1065,0;1.0863,-3.3505,0;1.735,2.0001,0;5.5728,-2.8868,0;4.9636,-4.2568,0;4.6962,-1.6703,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4671,-4.4126,0;3.1995,-1.8239,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1324,-3.7451,0;2.0296,-2.7504,0;1.2864,-1.4304,0;

Duplicates CHEMBL109383_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.sdf

Formula	C₂₁H₁₅ClFN₃S
MW	395.88
InChIKey	XAASQGKUADHAGH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	6.2235
PSA	66.87
MR	108.431
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.78656
PM7_Total_Energy_ev	-4248.56696
PM7_Electronic_Energy_ev	-31304.82503
PM7_Dipole_Debye	5.15386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	393.87
PM7_COSMO_Volue_cubic_ang	445.36
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.1628760504201683
OPENEYE_Name	4-[2-benzylsulfanyl-4-(4-fluorophenyl)-1~{H}-imidazol-5-yl]-2-chloro-pyridine
SMILES	c1ccc(cc1)CSc2nc(c([nH]2)c3ccnc(c3)Cl)c4ccc(cc4)F
Canonical_SMILES	Clc1nccc(c1)c1[nH]c(nc1c1ccc(cc1)F)SCc1ccccc1
InChI	1/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)/f/h26H
InChI_3D	1S/C21H15ClFN3S/c22-18-12-16(10-11-24-18)20-19(15-6-8-17(23)9-7-15)25-21(26-20)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,25,26)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,12,11,21,15,13,14,16,19,17,18,20,27,25,22,23,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNFSClHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s13;s14d17;s11;;s15;s12d19;s17d20;s18s20;s16;s20s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s24;/rC:5.0754,-2.9382,0;4.6698,-3.8522,0;4.4914,-2.1264,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;3.6699,-3.9556,0;3.4915,-2.2298,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4742,-1.0417,0;;3.0757,-3.1449,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.8675,1.5027,0;.4999,-2.5405,0;2.081,-3.2477,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;-5.3357,-.1065,0;1.0863,-3.3505,0;1.735,2.0001,0;5.5728,-2.8868,0;4.9636,-4.2568,0;4.6962,-1.6703,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.4671,-4.4126,0;3.1995,-1.8239,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1324,-3.7451,0;2.0296,-2.7504,0;1.2864,-1.4304,0;
Duplicates	CHEMBL109383_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109383_t0.sdf