CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109179 (9842)

Formula C₂₂H₁₇ClN₂O₂S

MW 408.9

InChIKey DPIMGXPIHCVDKS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.7285

PSA 80.42

MR 113.659

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.87154

PM7_Total_Energy_ev -4337.70081

PM7_Electronic_Energy_ev -36808.73588

PM7_Dipole_Debye 3.20949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 353.71

PM7_COSMO_Volue_cubic_ang 470.46

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.9383619431160333

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(=O)O

Canonical_SMILES Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(=O)O)nc2c1cccc2

InChI 1/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)

AuxInfo 1/1/N:1,2,9,10,5,6,7,8,3,4,11,12,21,22,14,15,13,18,16,17,20,19,28,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:1,2,9,10,5,6,7,8,3,4,11,12,21,22,14,15,13,18,16,17,20,19,28,23,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;s14;s15;s16d19;s17s19s21;d20;s20;s19s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s26;/rC:;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;6.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7913,-3.8367,0;6.2913,-4.7028,0;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;6.5413,-5.1358,0;

Duplicates CHEMBL109179

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.sdf

Formula	C₂₂H₁₇ClN₂O₂S
MW	408.9
InChIKey	DPIMGXPIHCVDKS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.7285
PSA	80.42
MR	113.659
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.87154
PM7_Total_Energy_ev	-4337.70081
PM7_Electronic_Energy_ev	-36808.73588
PM7_Dipole_Debye	3.20949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	353.71
PM7_COSMO_Volue_cubic_ang	470.46
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.9383619431160333
OPENEYE_Name	4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoic acid
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(=O)O)nc2c1cccc2
InChI	1/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H17ClN2O2S/c23-18-11-7-15(8-12-18)13-25-20-4-2-1-3-19(20)24-22(25)28-14-16-5-9-17(10-6-16)21(26)27/h1-12H,13-14H2,(H,26,27)
AuxInfo	1/1/N:1,2,9,10,5,6,7,8,3,4,11,12,21,22,14,15,13,18,16,17,20,19,28,23,24,25,26,27/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:1,2,9,10,5,6,7,8,3,4,11,12,21,22,14,15,13,18,16,17,20,19,28,23,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;s14;s15;s16d19;s17s19s21;d20;s20;s19s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s26;/rC:;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;6.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7913,-3.8367,0;6.2913,-4.7028,0;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;6.5413,-5.1358,0;
Duplicates	CHEMBL109179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109179.sdf