CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111006 (11927)

Formula C₂₂H₁₆ClN₃S

MW 389.9

InChIKey COZOLDKSYVOKCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 5.90198

PSA 66.91

MR 111.415

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.25329

PM7_Total_Energy_ev -3918.8262

PM7_Electronic_Energy_ev -33231.05695

PM7_Dipole_Debye 4.74837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 349.46

PM7_COSMO_Volue_cubic_ang 462.81

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.997310627046084

OPENEYE_Name 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CSc2nc3ccccc3n2Cc4ccc(cc4)Cl

Canonical_SMILES N#Cc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C22H16ClN3S/c23-19-11-9-17(10-12-19)14-26-21-4-2-1-3-20(21)25-22(26)27-15-18-7-5-16(13-24)6-8-18/h1-12H,14-15H2

InChI_3D 1S/C22H16ClN3S/c23-19-11-9-17(10-12-19)14-26-21-4-2-1-3-20(21)25-22(26)27-15-18-7-5-16(13-24)6-8-18/h1-12H,14-15H2

AuxInfo 1/0/N:2,3,10,11,4,5,6,7,8,9,12,13,1,21,22,14,15,16,19,17,18,20,27,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;s2;s3;d8;s9;s1s4d5;s8d9;s6d7;d10;d11s17;s12d13;;s15;s16;t1;s17d20;s18s20s21;s20s22;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;/rC:6.7913,-3.8367,0;;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-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;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;7.2913,-4.7027,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-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;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;

Duplicates CHEMBL111006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.sdf

Formula	C₂₂H₁₆ClN₃S
MW	389.9
InChIKey	COZOLDKSYVOKCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	5.90198
PSA	66.91
MR	111.415
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.25329
PM7_Total_Energy_ev	-3918.8262
PM7_Electronic_Energy_ev	-33231.05695
PM7_Dipole_Debye	4.74837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	349.46
PM7_COSMO_Volue_cubic_ang	462.81
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.997310627046084
OPENEYE_Name	4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CSc2nc3ccccc3n2Cc4ccc(cc4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C22H16ClN3S/c23-19-11-9-17(10-12-19)14-26-21-4-2-1-3-20(21)25-22(26)27-15-18-7-5-16(13-24)6-8-18/h1-12H,14-15H2
InChI_3D	1S/C22H16ClN3S/c23-19-11-9-17(10-12-19)14-26-21-4-2-1-3-20(21)25-22(26)27-15-18-7-5-16(13-24)6-8-18/h1-12H,14-15H2
AuxInfo	1/0/N:2,3,10,11,4,5,6,7,8,9,12,13,1,21,22,14,15,16,19,17,18,20,27,23,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;s2;s3;d8;s9;s1s4d5;s8d9;s6d7;d10;d11s17;s12d13;;s15;s16;t1;s17d20;s18s20s21;s20s22;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;/rC:6.7913,-3.8367,0;;0,1.0058,0;6.7937,-2.1061,0;5.2912,-2.9737,0;6.291,-1.2356,0;4.7885,-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;6.2912,-2.9707,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;7.2913,-4.7027,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;7.2937,-2.1068,0;5.0418,-3.4071,0;6.5423,-.8033,0;4.2885,-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;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;
Duplicates	CHEMBL111006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111006.sdf