CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185888 (2527706)

Formula C₂₆H₁₉Cl₂N₅S₂

MW 536.5

InChIKey CQBIQNWZYXWKFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.75

logP 7.52208

PSA 110.03

MR 145.268

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.76741

PM7_Total_Energy_ev -5266.07434

PM7_Electronic_Energy_ev -51569.81717

PM7_Dipole_Debye 8.30633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 427.6

PM7_COSMO_Volue_cubic_ang 600.26

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 2.8974514348009563

OPENEYE_Name 2-[[4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

SMILES C(#N)c1ccccc1CSc2nnc(n2c3c(cccc3Cl)Cl)CSc4cn(c5c4cccc5)C

Canonical_SMILES N#Cc1ccccc1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C

InChI 1/C26H19Cl2N5S2/c1-32-14-23(19-9-4-5-12-22(19)32)34-16-24-30-31-26(33(24)25-20(27)10-6-11-21(25)28)35-15-18-8-3-2-7-17(18)13-29/h2-12,14H,15-16H2,1H3

InChI_3D 1S/C26H19Cl2N5S2/c1-32-14-23(19-9-4-5-12-22(19)32)34-16-24-30-31-26(33(24)25-20(27)10-6-11-21(25)28)35-15-18-8-3-2-7-17(18)13-29/h2-12,14H,15-16H2,1H3

AuxInfo 1/0/N:24,2,4,3,5,6,7,9,8,11,12,10,1,13,25,26,14,16,15,20,21,17,19,22,18,23,34,35,27,28,29,30,31,32,33/E:(10,11)(20,21)(27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSSClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;s3;s4;s5;d6;s6;;s1d7;d8;d9s14;d10s15;;d13s15;s11d18;d12s18;;;;s16;s22;t1;d22;d23s28;s13s17s24;s18s22s23;s19s26;s23s25;s20;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;/rC:9.3524,-4.5163,0;10.9516,-2.406,0;;10.2858,-1.6598,0;0,1.0058,0;3.4801,-5.8426,0;10.6437,-3.3575,0;.868,-.4978,0;9.3023,-1.8672,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;9.6602,-3.5648,0;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;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;9.0446,-5.4678,0;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;11.4408,-2.3029,0;-.4327,-.2506,0;10.4418,-1.1848,0;-.4337,1.2545,0;3.2282,-6.2745,0;10.9782,-3.7291,0;.8677,-.9978,0;8.9694,-1.4941,0;.868,2.0138,0;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 CHEMBL5185888

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.sdf

Formula	C₂₆H₁₉Cl₂N₅S₂
MW	536.5
InChIKey	CQBIQNWZYXWKFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.75
logP	7.52208
PSA	110.03
MR	145.268
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.76741
PM7_Total_Energy_ev	-5266.07434
PM7_Electronic_Energy_ev	-51569.81717
PM7_Dipole_Debye	8.30633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	427.6
PM7_COSMO_Volue_cubic_ang	600.26
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	2.8974514348009563
OPENEYE_Name	2-[[4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES	C(#N)c1ccccc1CSc2nnc(n2c3c(cccc3Cl)Cl)CSc4cn(c5c4cccc5)C
Canonical_SMILES	N#Cc1ccccc1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C
InChI	1/C26H19Cl2N5S2/c1-32-14-23(19-9-4-5-12-22(19)32)34-16-24-30-31-26(33(24)25-20(27)10-6-11-21(25)28)35-15-18-8-3-2-7-17(18)13-29/h2-12,14H,15-16H2,1H3
InChI_3D	1S/C26H19Cl2N5S2/c1-32-14-23(19-9-4-5-12-22(19)32)34-16-24-30-31-26(33(24)25-20(27)10-6-11-21(25)28)35-15-18-8-3-2-7-17(18)13-29/h2-12,14H,15-16H2,1H3
AuxInfo	1/0/N:24,2,4,3,5,6,7,9,8,11,12,10,1,13,25,26,14,16,15,20,21,17,19,22,18,23,34,35,27,28,29,30,31,32,33/E:(10,11)(20,21)(27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSSClClHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s2;s3;s4;s5;d6;s6;;s1d7;d8;d9s14;d10s15;;d13s15;s11d18;d12s18;;;;s16;s22;t1;d22;d23s28;s13s17s24;s18s22s23;s19s26;s23s25;s20;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s26;s26;/rC:9.3524,-4.5163,0;10.9516,-2.406,0;;10.2858,-1.6598,0;0,1.0058,0;3.4801,-5.8426,0;10.6437,-3.3575,0;.868,-.4978,0;9.3023,-1.8672,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;3.2858,.5023,0;9.6602,-3.5648,0;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;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;9.0446,-5.4678,0;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;11.4408,-2.3029,0;-.4327,-.2506,0;10.4418,-1.1848,0;-.4337,1.2545,0;3.2282,-6.2745,0;10.9782,-3.7291,0;.8677,-.9978,0;8.9694,-1.4941,0;.868,2.0138,0;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	CHEMBL5185888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185888.sdf