CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190027 (2532194)

Formula C₂₀H₁₄ClN₃S

MW 363.86

InChIKey PMKOIKIMJIUPGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 5.7332

PSA 69.81

MR 103.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.86704

PM7_Total_Energy_ev -3645.7434

PM7_Electronic_Energy_ev -26972.10698

PM7_Dipole_Debye 4.83481

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 360.85

PM7_COSMO_Volue_cubic_ang 402.9

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 3.347889554201855

OPENEYE_Name 2-(4-chlorophenyl)-5-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-1,3,4-thiadiazole

SMILES c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5ccc(cc5)Cl)C2

Canonical_SMILES Clc1ccc(cc1)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1

InChI 1/C20H14ClN3S/c1-11-17(16-10-13-4-2-3-5-15(13)18(16)22-11)20-24-23-19(25-20)12-6-8-14(21)9-7-12/h2-9,22H,10H2,1H3

InChI_3D 1S/C20H14ClN3S/c1-11-17(16-10-13-4-2-3-5-15(13)18(16)22-11)20-24-23-19(25-20)12-6-8-14(21)9-7-12/h2-9,22H,10H2,1H3

AuxInfo 1/0/N:20,2,1,6,3,4,5,7,8,19,16,9,12,14,10,13,11,15,17,18,25,23,21,22,24/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;;d6s10;s11;s7d8;s10d13;d11;s9;s11;s12s13;s16;d17;d18s21;s15s16;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s20;s23;/rC:.0051,1.0055,0;;.8736,1.5067,0;8.0915,.6042,0;8.0959,-1.1308,0;.8635,-.5043,0;9.0967,.6067,0;9.1011,-1.1283,0;7.5962,-.2645,0;1.7426,.9967,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;9.6066,-.2595,0;2.6984,1.3061,0;4.2379,1.8138,0;6.5962,-.267,0;5.0537,.2275,0;2.6967,-.3194,0;5.0443,2.4051,0;6.0087,-1.0782,0;5.055,-.7724,0;3.2838,2.1191,0;6.0029,.5436,0;10.6066,-.257,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;7.8398,1.0362,0;7.8463,-1.564,0;.86,-1.0043,0;9.3444,1.0411,0;9.3509,-1.5614,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;3.1272,2.5939,0;

Duplicates CHEMBL5190027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.sdf

Formula	C₂₀H₁₄ClN₃S
MW	363.86
InChIKey	PMKOIKIMJIUPGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	5.7332
PSA	69.81
MR	103.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.86704
PM7_Total_Energy_ev	-3645.7434
PM7_Electronic_Energy_ev	-26972.10698
PM7_Dipole_Debye	4.83481
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	360.85
PM7_COSMO_Volue_cubic_ang	402.9
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	3.347889554201855
OPENEYE_Name	2-(4-chlorophenyl)-5-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-1,3,4-thiadiazole
SMILES	c1ccc2c(c1)-c3c(c(c([nH]3)C)c4nnc(s4)c5ccc(cc5)Cl)C2
Canonical_SMILES	Clc1ccc(cc1)c1nnc(s1)c1c(C)[nH]c2c1Cc1c2cccc1
InChI	1/C20H14ClN3S/c1-11-17(16-10-13-4-2-3-5-15(13)18(16)22-11)20-24-23-19(25-20)12-6-8-14(21)9-7-12/h2-9,22H,10H2,1H3
InChI_3D	1S/C20H14ClN3S/c1-11-17(16-10-13-4-2-3-5-15(13)18(16)22-11)20-24-23-19(25-20)12-6-8-14(21)9-7-12/h2-9,22H,10H2,1H3
AuxInfo	1/0/N:20,2,1,6,3,4,5,7,8,19,16,9,12,14,10,13,11,15,17,18,25,23,21,22,24/E:(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;;d6s10;s11;s7d8;s10d13;d11;s9;s11;s12s13;s16;d17;d18s21;s15s16;s17s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s20;s23;/rC:.0051,1.0055,0;;.8736,1.5067,0;8.0915,.6042,0;8.0959,-1.1308,0;.8635,-.5043,0;9.0967,.6067,0;9.1011,-1.1283,0;7.5962,-.2645,0;1.7426,.9967,0;4.2422,.8118,0;1.7415,-.0079,0;3.2908,.4981,0;9.6066,-.2595,0;2.6984,1.3061,0;4.2379,1.8138,0;6.5962,-.267,0;5.0537,.2275,0;2.6967,-.3194,0;5.0443,2.4051,0;6.0087,-1.0782,0;5.055,-.7724,0;3.2838,2.1191,0;6.0029,.5436,0;10.6066,-.257,0;-.4273,1.2566,0;-.4343,-.2478,0;.8754,2.0067,0;7.8398,1.0362,0;7.8463,-1.564,0;.86,-1.0043,0;9.3444,1.0411,0;9.3509,-1.5614,0;3.1296,-.5696,0;2.493,-.776,0;4.7487,2.8083,0;5.4476,2.7008,0;5.34,2.0019,0;3.1272,2.5939,0;
Duplicates	CHEMBL5190027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190027.sdf