CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193668 (2536187)

Formula C₂₆H₁₈Cl₃F₃N₄OS₂

MW 629.93

InChIKey RKLNAXNOPGCQSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10

logP 9.2024

PSA 95.47

MR 152.246

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.69814

PM7_Total_Energy_ev -7026.86218

PM7_Electronic_Energy_ev -67666.44818

PM7_Dipole_Debye 8.90112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.949

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 446.54

PM7_COSMO_Volue_cubic_ang 664.77

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 7.949

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 3.21996328618718

OPENEYE_Name 3-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-4-(2,6-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1-methyl-indole

SMILES c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5ccc(c(c5)Cl)OC(F)(F)F

Canonical_SMILES Clc1cc(ccc1OC(F)(F)F)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C

InChI 1/C26H18Cl3F3N4OS2/c1-35-12-22(16-5-2-3-8-20(16)35)38-14-23-33-34-25(36(23)24-17(27)6-4-7-18(24)28)39-13-15-9-10-21(19(29)11-15)37-26(30,31)32/h2-12H,13-14H2,1H3

InChI_3D 1S/C26H18Cl3F3N4OS2/c1-35-12-22(16-5-2-3-8-20(16)35)38-14-23-33-34-25(36(23)24-17(27)6-4-7-18(24)28)39-13-15-9-10-21(19(29)11-15)37-26(30,31)32/h2-12H,13-14H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,8,9,6,5,7,10,11,24,25,13,12,18,19,20,14,16,17,21,15,22,26,37,38,39,32,33,34,27,28,29,30,31,35,36/E:(6,7)(17,18)(27,28)(30,31,32)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;d3;s3;;;d4;s5d10;d6s12;;s7;d11s12;s8d15;d9s15;s10d16;;;;s13;s21;;d21;d22s27;s11s14s23;s15s21s22;s16s26;s26;s26;s26;s17s25;s22s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;9.6534,-3.564,0;.868,1.5138,0;10.6328,-3.362,0;2.9851,-4.9737,0;4.4853,-5.8455,0;9.298,-1.8657,0;3.2858,.5023,0;1.736,-.0012,0;8.9844,-2.8207,0;1.736,1.0058,0;4.4903,-4.1105,0;10.9464,-2.407,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;10.2806,-1.654,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;8.0059,-3.027,0;3.9809,-1.4715,0;13.325,-2.8007,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;12.6604,-2.0535,0;12.5778,-3.4653,0;14.0722,-2.1361,0;13.9896,-3.5479,0;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;10.5926,-.7039,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;9.4974,-4.0391,0;.868,2.0138,0;10.9657,-3.7351,0;2.4851,-4.9722,0;4.7328,-6.28,0;8.9635,-1.4941,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;

Duplicates CHEMBL5193668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.sdf

Formula	C₂₆H₁₈Cl₃F₃N₄OS₂
MW	629.93
InChIKey	RKLNAXNOPGCQSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10
logP	9.2024
PSA	95.47
MR	152.246
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.69814
PM7_Total_Energy_ev	-7026.86218
PM7_Electronic_Energy_ev	-67666.44818
PM7_Dipole_Debye	8.90112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.949
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	446.54
PM7_COSMO_Volue_cubic_ang	664.77
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	7.949
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	3.21996328618718
OPENEYE_Name	3-[[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylsulfanyl]-4-(2,6-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1-methyl-indole
SMILES	c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5ccc(c(c5)Cl)OC(F)(F)F
Canonical_SMILES	Clc1cc(ccc1OC(F)(F)F)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C
InChI	1/C26H18Cl3F3N4OS2/c1-35-12-22(16-5-2-3-8-20(16)35)38-14-23-33-34-25(36(23)24-17(27)6-4-7-18(24)28)39-13-15-9-10-21(19(29)11-15)37-26(30,31)32/h2-12H,13-14H2,1H3
InChI_3D	1S/C26H18Cl3F3N4OS2/c1-35-12-22(16-5-2-3-8-20(16)35)38-14-23-33-34-25(36(23)24-17(27)6-4-7-18(24)28)39-13-15-9-10-21(19(29)11-15)37-26(30,31)32/h2-12H,13-14H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,8,9,6,5,7,10,11,24,25,13,12,18,19,20,14,16,17,21,15,22,26,37,38,39,32,33,34,27,28,29,30,31,35,36/E:(6,7)(17,18)(27,28)(30,31,32)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d5;d3;s3;;;d4;s5d10;d6s12;;s7;d11s12;s8d15;d9s15;s10d16;;;;s13;s21;;d21;d22s27;s11s14s23;s15s21s22;s16s26;s26;s26;s26;s17s25;s22s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;9.6534,-3.564,0;.868,1.5138,0;10.6328,-3.362,0;2.9851,-4.9737,0;4.4853,-5.8455,0;9.298,-1.8657,0;3.2858,.5023,0;1.736,-.0012,0;8.9844,-2.8207,0;1.736,1.0058,0;4.4903,-4.1105,0;10.9464,-2.407,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;10.2806,-1.654,0;4.959,-1.6795,0;6.3596,-2.489,0;3.0028,2.268,0;8.0059,-3.027,0;3.9809,-1.4715,0;13.325,-2.8007,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;12.6604,-2.0535,0;12.5778,-3.4653,0;14.0722,-2.1361,0;13.9896,-3.5479,0;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;10.5926,-.7039,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;9.4974,-4.0391,0;.868,2.0138,0;10.9657,-3.7351,0;2.4851,-4.9722,0;4.7328,-6.28,0;8.9635,-1.4941,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;
Duplicates	CHEMBL5193668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193668.sdf