CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193487 (2535984)

Formula C₂₅H₁₈Cl₃FN₄S₂

MW 563.92

InChIKey ZMTVHTOYXBMPAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.73

logP 8.4429

PSA 86.24

MR 145.521

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.69264

PM7_Total_Energy_ev -5676.67281

PM7_Electronic_Energy_ev -55113.09403

PM7_Dipole_Debye 10.44022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 414.24

PM7_COSMO_Volue_cubic_ang 613.26

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 2.983299856527977

OPENEYE_Name 3-[[5-[(2-chloro-6-fluoro-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)SCc5c(cccc5Cl)F

Canonical_SMILES Fc1cccc(c1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C)Cl

InChI 1/C25H18Cl3FN4S2/c1-32-12-22(15-6-2-3-11-21(15)32)34-14-23-30-31-25(33(23)24-18(27)8-4-9-19(24)28)35-13-16-17(26)7-5-10-20(16)29/h2-12H,13-14H2,1H3

InChI_3D 1S/C25H18Cl3FN4S2/c1-32-12-22(15-6-2-3-11-21(15)32)34-14-23-30-31-25(33(23)24-18(27)8-4-9-19(24)28)35-13-16-17(26)7-5-10-20(16)29/h2-12H,13-14H2,1H3

AuxInfo 1/0/N:23,1,2,4,3,5,8,9,10,7,6,11,24,25,12,13,18,19,20,16,14,17,21,15,22,33,34,35,30,26,27,28,29,31,32/E:(8,9)(18,19)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5;;d6s12;;s7d13;d11s12;d8s13;s9d15;d10s15;;;;s13;s21;d21;d22s26;s11s14s23;s15s21s22;s16;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;10.9446,-2.3984,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;10.2723,-1.658,0;10.6352,-3.3548,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;1.736,-.0012,0;8.9844,-2.8207,0;1.736,1.0058,0;4.4903,-4.1105,0;9.2938,-1.8643,0;2.6938,-.3125,0;9.6535,-3.5708,0;3.4851,-4.1076,0;4.9955,-4.9795,0;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;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;8.6248,-1.1211,0;3.0028,-1.2636,0;7.0274,-3.2333,0;9.3458,-4.5223,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;11.4334,-2.2931,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;10.4262,-1.1823,0;10.9713,-3.7249,0;2.4851,-4.9722,0;4.7328,-6.28,0;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 CHEMBL5193487

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.sdf

Formula	C₂₅H₁₈Cl₃FN₄S₂
MW	563.92
InChIKey	ZMTVHTOYXBMPAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.73
logP	8.4429
PSA	86.24
MR	145.521
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.69264
PM7_Total_Energy_ev	-5676.67281
PM7_Electronic_Energy_ev	-55113.09403
PM7_Dipole_Debye	10.44022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	414.24
PM7_COSMO_Volue_cubic_ang	613.26
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	2.983299856527977
OPENEYE_Name	3-[[5-[(2-chloro-6-fluoro-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)SCc5c(cccc5Cl)F
Canonical_SMILES	Fc1cccc(c1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C)Cl
InChI	1/C25H18Cl3FN4S2/c1-32-12-22(15-6-2-3-11-21(15)32)34-14-23-30-31-25(33(23)24-18(27)8-4-9-19(24)28)35-13-16-17(26)7-5-10-20(16)29/h2-12H,13-14H2,1H3
InChI_3D	1S/C25H18Cl3FN4S2/c1-32-12-22(15-6-2-3-11-21(15)32)34-14-23-30-31-25(33(23)24-18(27)8-4-9-19(24)28)35-13-16-17(26)7-5-10-20(16)29/h2-12H,13-14H2,1H3
AuxInfo	1/0/N:23,1,2,4,3,5,8,9,10,7,6,11,24,25,12,13,18,19,20,16,14,17,21,15,22,33,34,35,30,26,27,28,29,31,32/E:(8,9)(18,19)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSSClClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5;;d6s12;;s7d13;d11s12;d8s13;s9d15;d10s15;;;;s13;s21;d21;d22s26;s11s14s23;s15s21s22;s16;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;10.9446,-2.3984,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;10.2723,-1.658,0;10.6352,-3.3548,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;1.736,-.0012,0;8.9844,-2.8207,0;1.736,1.0058,0;4.4903,-4.1105,0;9.2938,-1.8643,0;2.6938,-.3125,0;9.6535,-3.5708,0;3.4851,-4.1076,0;4.9955,-4.9795,0;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;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;5.3652,-2.5949,0;8.6248,-1.1211,0;3.0028,-1.2636,0;7.0274,-3.2333,0;9.3458,-4.5223,0;2.9864,-3.2409,0;5.9955,-4.9824,0;-.4327,-.2506,0;-.4337,1.2545,0;11.4334,-2.2931,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;10.4262,-1.1823,0;10.9713,-3.7249,0;2.4851,-4.9722,0;4.7328,-6.28,0;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	CHEMBL5193487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193487.sdf