CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108856 (9479)

Formula C₂₄H₁₉ClN₄OS

MW 446.95

InChIKey BDYFUDKVHWMALQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 6.87

logP 6.3887

PSA 82.04

MR 124.958

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.89885

PM7_Total_Energy_ev -4685.42789

PM7_Electronic_Energy_ev -42213.87075

PM7_Dipole_Debye 3.24953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 389.54

PM7_COSMO_Volue_cubic_ang 516.37

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.819604066683506

OPENEYE_Name 3-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]-5-methyl-1,2,4-oxadiazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)c5nc(on5)C

Canonical_SMILES Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)c2noc(n2)C)nc2c1cccc2

InChI 1/C24H19ClN4OS/c1-16-26-23(28-30-16)19-10-6-18(7-11-19)15-31-24-27-21-4-2-3-5-22(21)29(24)14-17-8-12-20(25)13-9-17/h2-13H,14-15H2,1H3

InChI_3D 1S/C24H19ClN4OS/c1-16-26-23(28-30-16)19-10-6-18(7-11-19)15-31-24-27-21-4-2-3-5-22(21)29(24)14-17-8-12-20(25)13-9-17/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:22,1,2,9,10,5,6,7,8,3,4,11,12,23,24,20,14,15,13,18,16,17,19,21,31,26,25,27,28,29,30/E:(6,7)(8,9)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;s13;;;s20;s14;s15;s16d21;s19d20;d19;s17s21s23;s20s27;s21s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;7.5437,-2.1061,0;6.0412,-2.9737,0;7.041,-1.2356,0;5.5385,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;7.0412,-2.9707,0;3.3119,3.2189,0;6.0359,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;7.5413,-3.8367,0;7.8769,-5.4191,0;3.2858,.5022,0;7.7709,-6.4135,0;3.0029,2.2678,0;5.5358,-.3637,0;2.6938,-.3126,0;7.1329,-4.7511,0;8.5375,-3.9401,0;2.6938,1.3168,0;8.7456,-4.9229,0;5.0358,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0437,-2.1068,0;5.7918,-3.407,0;7.2923,-.8033,0;5.0385,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.2737,-6.3604,0;8.268,-6.4665,0;7.7178,-6.9107,0;3.4784,2.1133,0;2.5273,2.4224,0;5.9688,-.1137,0;5.1029,-.6137,0;

Duplicates CHEMBL108856

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.sdf

Formula	C₂₄H₁₉ClN₄OS
MW	446.95
InChIKey	BDYFUDKVHWMALQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	6.87
logP	6.3887
PSA	82.04
MR	124.958
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.89885
PM7_Total_Energy_ev	-4685.42789
PM7_Electronic_Energy_ev	-42213.87075
PM7_Dipole_Debye	3.24953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	389.54
PM7_COSMO_Volue_cubic_ang	516.37
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.819604066683506
OPENEYE_Name	3-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]-5-methyl-1,2,4-oxadiazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)c5nc(on5)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)c2noc(n2)C)nc2c1cccc2
InChI	1/C24H19ClN4OS/c1-16-26-23(28-30-16)19-10-6-18(7-11-19)15-31-24-27-21-4-2-3-5-22(21)29(24)14-17-8-12-20(25)13-9-17/h2-13H,14-15H2,1H3
InChI_3D	1S/C24H19ClN4OS/c1-16-26-23(28-30-16)19-10-6-18(7-11-19)15-31-24-27-21-4-2-3-5-22(21)29(24)14-17-8-12-20(25)13-9-17/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:22,1,2,9,10,5,6,7,8,3,4,11,12,23,24,20,14,15,13,18,16,17,19,21,31,26,25,27,28,29,30/E:(6,7)(8,9)(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;s13;;;s20;s14;s15;s16d21;s19d20;d19;s17s21s23;s20s27;s21s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;7.5437,-2.1061,0;6.0412,-2.9737,0;7.041,-1.2356,0;5.5385,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;7.0412,-2.9707,0;3.3119,3.2189,0;6.0359,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;7.5413,-3.8367,0;7.8769,-5.4191,0;3.2858,.5022,0;7.7709,-6.4135,0;3.0029,2.2678,0;5.5358,-.3637,0;2.6938,-.3126,0;7.1329,-4.7511,0;8.5375,-3.9401,0;2.6938,1.3168,0;8.7456,-4.9229,0;5.0358,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;8.0437,-2.1068,0;5.7918,-3.407,0;7.2923,-.8033,0;5.0385,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;7.2737,-6.3604,0;8.268,-6.4665,0;7.7178,-6.9107,0;3.4784,2.1133,0;2.5273,2.4224,0;5.9688,-.1137,0;5.1029,-.6137,0;
Duplicates	CHEMBL108856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108856.sdf