CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110431 (11275)

Formula C₂₂H₁₆ClF₃N₂S

MW 432.89

InChIKey PYFLVLOENQIVRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

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 7.41

logP 7.0491

PSA 43.12

MR 111.702

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.36348

PM7_Total_Energy_ev -5130.98481

PM7_Electronic_Energy_ev -40971.84137

PM7_Dipole_Debye 3.9579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 359.2

PM7_COSMO_Volue_cubic_ang 480.63

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.9816837016574587

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

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

Canonical_SMILES Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(F)(F)F)nc2c1cccc2

InChI 1/C22H16ClF3N2S/c23-18-11-7-15(8-12-18)13-28-20-4-2-1-3-19(20)27-21(28)29-14-16-5-9-17(10-6-16)22(24,25)26/h1-12H,13-14H2

InChI_3D 1S/C22H16ClF3N2S/c23-18-11-7-15(8-12-18)13-28-20-4-2-1-3-19(20)27-21(28)29-14-16-5-9-17(10-6-16)22(24,25)26/h1-12H,13-14H2

AuxInfo 1/0/N:1,2,9,10,3,4,7,8,5,6,11,12,20,21,13,14,15,18,16,17,19,22,29,25,26,27,23,24,28/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNFFFSClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;s13;s14;s15;s16d19;s17s19s20;s22;s22;s22;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;5.2861,-2.9649,0;6.7886,-2.0973,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;6.7913,-3.8367,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9253,-4.3368,0;7.6572,-3.3367,0;7.2913,-4.7027,0;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;5.0348,-3.3971,0;7.2886,-2.0958,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;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 CHEMBL110431

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.sdf

Formula	C₂₂H₁₆ClF₃N₂S
MW	432.89
InChIKey	PYFLVLOENQIVRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
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	7.41
logP	7.0491
PSA	43.12
MR	111.702
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.36348
PM7_Total_Energy_ev	-5130.98481
PM7_Electronic_Energy_ev	-40971.84137
PM7_Dipole_Debye	3.9579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	359.2
PM7_COSMO_Volue_cubic_ang	480.63
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.9816837016574587
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(F)(F)F)nc2c1cccc2
InChI	1/C22H16ClF3N2S/c23-18-11-7-15(8-12-18)13-28-20-4-2-1-3-19(20)27-21(28)29-14-16-5-9-17(10-6-16)22(24,25)26/h1-12H,13-14H2
InChI_3D	1S/C22H16ClF3N2S/c23-18-11-7-15(8-12-18)13-28-20-4-2-1-3-19(20)27-21(28)29-14-16-5-9-17(10-6-16)22(24,25)26/h1-12H,13-14H2
AuxInfo	1/0/N:1,2,9,10,3,4,7,8,5,6,11,12,20,21,13,14,15,18,16,17,19,22,29,25,26,27,23,24,28/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNFFFSClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;s13;s14;s15;s16d19;s17s19s20;s22;s22;s22;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;5.2861,-2.9649,0;6.7886,-2.0973,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;6.7913,-3.8367,0;2.6938,-.3126,0;2.6938,1.3168,0;5.9253,-4.3368,0;7.6572,-3.3367,0;7.2913,-4.7027,0;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;5.0348,-3.3971,0;7.2886,-2.0958,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;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	CHEMBL110431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110431.sdf