CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108678 (9296)

Formula C₂₁H₁₆ClFN₂S

MW 382.88

InChIKey NJNVSNJGEKTATO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 6.1694

PSA 43.12

MR 106.658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.68794

PM7_Total_Energy_ev -4076.02295

PM7_Electronic_Energy_ev -32811.96953

PM7_Dipole_Debye 2.79732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 337.19

PM7_COSMO_Volue_cubic_ang 444.08

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.785738248531066

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]benzimidazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C21H16ClFN2S/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)26-14-16-7-11-18(23)12-8-16/h1-12H,13-14H2

InChI_3D 1S/C21H16ClFN2S/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)26-14-16-7-11-18(23)12-8-16/h1-12H,13-14H2

AuxInfo 1/0/N:1,2,7,8,5,6,3,4,11,12,9,10,20,21,13,14,18,17,15,16,19,26,24,22,23,25/E:(5,6)(7,8)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNFSClHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;s13;s14;s15d19;s16s19s20;s17;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0058,0;4.7834,-2.0944,0;6.2859,-1.2268,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7913,-3.8367,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2834,-2.0937,0;6.5353,-.7934,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.6156,5.2867,0;5.0907,4.4824,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;

Duplicates CHEMBL108678

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.sdf

Formula	C₂₁H₁₆ClFN₂S
MW	382.88
InChIKey	NJNVSNJGEKTATO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	6.1694
PSA	43.12
MR	106.658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.68794
PM7_Total_Energy_ev	-4076.02295
PM7_Electronic_Energy_ev	-32811.96953
PM7_Dipole_Debye	2.79732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	337.19
PM7_COSMO_Volue_cubic_ang	444.08
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.785738248531066
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C21H16ClFN2S/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)26-14-16-7-11-18(23)12-8-16/h1-12H,13-14H2
InChI_3D	1S/C21H16ClFN2S/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)26-14-16-7-11-18(23)12-8-16/h1-12H,13-14H2
AuxInfo	1/0/N:1,2,7,8,5,6,3,4,11,12,9,10,20,21,13,14,18,17,15,16,19,26,24,22,23,25/E:(5,6)(7,8)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNFSClHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;s13;s14;s15d19;s16s19s20;s17;s19s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;/rC:;0,1.0058,0;4.7834,-2.0944,0;6.2859,-1.2268,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7913,-3.8367,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2834,-2.0937,0;6.5353,-.7934,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.6156,5.2867,0;5.0907,4.4824,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;
Duplicates	CHEMBL108678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108678.sdf