CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185836 (2527642)

Formula C₂₅H₁₈Cl₄N₄S₂

MW 580.38

InChIKey IWPBACQUAQRENL-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 9.22

logP 8.9572

PSA 86.24

MR 150.573

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.5702

PM7_Total_Energy_ev -5478.10476

PM7_Electronic_Energy_ev -54488.44608

PM7_Dipole_Debye 8.57267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.088

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 626.66

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.088

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 3.072899711815562

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

SMILES c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5cccc(c5Cl)Cl

Canonical_SMILES Clc1c(cccc1Cl)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C

InChI 1/C25H18Cl4N4S2/c1-32-12-21(16-7-2-3-11-20(16)32)34-14-22-30-31-25(33(22)24-18(27)9-5-10-19(24)28)35-13-15-6-4-8-17(26)23(15)29/h2-12H,13-14H2,1H3

InChI_3D 1S/C25H18Cl4N4S2/c1-32-12-21(16-7-2-3-11-20(16)32)34-14-22-30-31-25(33(22)24-18(27)9-5-10-19(24)28)35-13-15-6-4-8-17(26)23(15)29/h2-12H,13-14H2,1H3

AuxInfo 1/0/N:23,1,2,3,4,6,5,8,9,10,7,11,24,25,13,12,19,17,18,14,16,21,20,15,22,34,32,33,35,26,27,28,29,30,31/E:(9,10)(18,19)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSSClClClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4;s4;;d5;s6;d7s12;;d11s12;s9d15;d10s15;d8;d13s19;;;;s13;s21;d21;d22s26;s11s14s23;s15s21s22;s16s25;s22s24;s17;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;10.6321,-3.3646,0;3.4801,-5.8426,0;.868,-.4978,0;9.6536,-3.5708,0;.868,1.5138,0;10.9483,-2.4159,0;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;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;10.2791,-1.6658,0;9.2938,-1.8644,0;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;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;10.5953,-.7171,0;8.6281,-1.1182,0;-.4327,-.2506,0;-.4337,1.2545,0;10.965,-3.7377,0;3.2282,-6.2745,0;.8677,-.9978,0;9.4976,-4.0459,0;.868,2.0138,0;11.438,-2.3149,0;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 CHEMBL5185836

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.sdf

Formula	C₂₅H₁₈Cl₄N₄S₂
MW	580.38
InChIKey	IWPBACQUAQRENL-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	9.22
logP	8.9572
PSA	86.24
MR	150.573
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.5702
PM7_Total_Energy_ev	-5478.10476
PM7_Electronic_Energy_ev	-54488.44608
PM7_Dipole_Debye	8.57267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.088
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	626.66
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.088
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	3.072899711815562
OPENEYE_Name	3-[[4-(2,6-dichlorophenyl)-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methylsulfanyl]-1-methyl-indole
SMILES	c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5cccc(c5Cl)Cl
Canonical_SMILES	Clc1c(cccc1Cl)CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C
InChI	1/C25H18Cl4N4S2/c1-32-12-21(16-7-2-3-11-20(16)32)34-14-22-30-31-25(33(22)24-18(27)9-5-10-19(24)28)35-13-15-6-4-8-17(26)23(15)29/h2-12H,13-14H2,1H3
InChI_3D	1S/C25H18Cl4N4S2/c1-32-12-21(16-7-2-3-11-20(16)32)34-14-22-30-31-25(33(22)24-18(27)9-5-10-19(24)28)35-13-15-6-4-8-17(26)23(15)29/h2-12H,13-14H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,6,5,8,9,10,7,11,24,25,13,12,19,17,18,14,16,21,20,15,22,34,32,33,35,26,27,28,29,30,31/E:(9,10)(18,19)(27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSSClClClClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3;d4;s4;;d5;s6;d7s12;;d11s12;s9d15;d10s15;d8;d13s19;;;;s13;s21;d21;d22s26;s11s14s23;s15s21s22;s16s25;s22s24;s17;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;10.6321,-3.3646,0;3.4801,-5.8426,0;.868,-.4978,0;9.6536,-3.5708,0;.868,1.5138,0;10.9483,-2.4159,0;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;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;10.2791,-1.6658,0;9.2938,-1.8644,0;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;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;10.5953,-.7171,0;8.6281,-1.1182,0;-.4327,-.2506,0;-.4337,1.2545,0;10.965,-3.7377,0;3.2282,-6.2745,0;.8677,-.9978,0;9.4976,-4.0459,0;.868,2.0138,0;11.438,-2.3149,0;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	CHEMBL5185836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185836.sdf