CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107974 (8532)

Formula C₂₂H₁₉ClN₂S₂

MW 410.98

InChIKey RQVZWXFEIBZKOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.09

logP 6.7522

PSA 68.42

MR 118.421

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.60743

PM7_Total_Energy_ev -3950.60608

PM7_Electronic_Energy_ev -34315.16691

PM7_Dipole_Debye 3.87192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 365.89

PM7_COSMO_Volue_cubic_ang 489.76

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.596763540160379

OPENEYE_Name 1-[(4-chlorophenyl)methyl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)SC

Canonical_SMILES CSc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H19ClN2S2/c1-26-19-12-8-17(9-13-19)15-27-22-24-20-4-2-3-5-21(20)25(22)14-16-6-10-18(23)11-7-16/h2-13H,14-15H2,1H3

InChI_3D 1S/C22H19ClN2S2/c1-26-19-12-8-17(9-13-19)15-27-22-24-20-4-2-3-5-21(20)25(22)14-16-6-10-18(23)11-7-16/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:20,1,2,7,8,5,6,3,4,11,12,9,10,21,22,13,14,18,17,15,16,19,27,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNSSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;;s13;s14;s15d19;s16s19s21;s17s20;s19s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;4.7834,-2.0944,0;6.2859,-1.2268,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;7.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7913,-3.8367,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2834,-2.0937,0;6.5353,-.7934,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.6156,5.2867,0;5.0907,4.4824,0;7.7912,-3.3367,0;7.7913,-4.3367,0;8.2913,-3.8366,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3529,-.6138,0;5.2188,-.1137,0;

Duplicates CHEMBL107974

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.sdf

Formula	C₂₂H₁₉ClN₂S₂
MW	410.98
InChIKey	RQVZWXFEIBZKOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.09
logP	6.7522
PSA	68.42
MR	118.421
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.60743
PM7_Total_Energy_ev	-3950.60608
PM7_Electronic_Energy_ev	-34315.16691
PM7_Dipole_Debye	3.87192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	365.89
PM7_COSMO_Volue_cubic_ang	489.76
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.596763540160379
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)SC
Canonical_SMILES	CSc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H19ClN2S2/c1-26-19-12-8-17(9-13-19)15-27-22-24-20-4-2-3-5-21(20)25(22)14-16-6-10-18(23)11-7-16/h2-13H,14-15H2,1H3
InChI_3D	1S/C22H19ClN2S2/c1-26-19-12-8-17(9-13-19)15-27-22-24-20-4-2-3-5-21(20)25(22)14-16-6-10-18(23)11-7-16/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:20,1,2,7,8,5,6,3,4,11,12,9,10,21,22,13,14,18,17,15,16,19,27,23,24,25,26/E:(6,7)(8,9)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNSSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;;s13;s14;s15d19;s16s19s21;s17s20;s19s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;4.7834,-2.0944,0;6.2859,-1.2268,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;5.2861,-2.9649,0;6.7886,-2.0973,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;7.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7913,-3.8367,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2834,-2.0937,0;6.5353,-.7934,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;5.0348,-3.3971,0;7.2886,-2.0958,0;2.6156,5.2867,0;5.0907,4.4824,0;7.7912,-3.3367,0;7.7913,-4.3367,0;8.2913,-3.8366,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3529,-.6138,0;5.2188,-.1137,0;
Duplicates	CHEMBL107974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107974.sdf