CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109189 (9850)

Formula C₂₄H₂₂ClN₃OS

MW 435.97

InChIKey TXJCSVPVPOVNIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 5.7321

PSA 63.43

MR 124.598

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.80859

PM7_Total_Energy_ev -4541.44425

PM7_Electronic_Energy_ev -41767.56681

PM7_Dipole_Debye 5.75557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 376.48

PM7_COSMO_Volue_cubic_ang 527.07

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.822171256885328

OPENEYE_Name 4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]-~{N},~{N}-dimethyl-benzamide

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

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

InChI 1/C24H22ClN3OS/c1-27(2)23(29)19-11-7-18(8-12-19)16-30-24-26-21-5-3-4-6-22(21)28(24)15-17-9-13-20(25)14-10-17/h3-14H,15-16H2,1-2H3

InChI_3D 1S/C24H22ClN3OS/c1-27(2)23(29)19-11-7-18(8-12-19)16-30-24-26-21-5-3-4-6-22(21)28(24)15-17-9-13-20(25)14-10-17/h3-14H,15-16H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,9,10,5,6,7,8,3,4,11,12,23,24,14,15,13,18,16,17,20,19,30,25,27,26,28,29/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;;;s14;s15;s16d19;s17s19s23;s20s21s22;d20;s19s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;5.2912,-2.9737,0;6.7937,-2.1061,0;4.7885,-2.1032,0;6.291,-1.2356,0;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;7.1663,-4.4862,0;7.1664,-6.2183,0;5.6663,-5.3523,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6663,-5.3523,0;8.1663,-4.4862,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0418,-3.4071,0;7.2937,-2.1068,0;4.2885,-2.1047,0;6.5423,-.8033,0;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;7.5994,-5.9683,0;6.7334,-6.4683,0;7.4164,-6.6513,0;5.6664,-5.8523,0;5.6663,-4.8523,0;5.1663,-5.3524,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3529,-.6138,0;5.2188,-.1137,0;

Duplicates CHEMBL109189

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.sdf

Formula	C₂₄H₂₂ClN₃OS
MW	435.97
InChIKey	TXJCSVPVPOVNIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	5.7321
PSA	63.43
MR	124.598
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.80859
PM7_Total_Energy_ev	-4541.44425
PM7_Electronic_Energy_ev	-41767.56681
PM7_Dipole_Debye	5.75557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	376.48
PM7_COSMO_Volue_cubic_ang	527.07
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.822171256885328
OPENEYE_Name	4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(=O)N(C)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(=O)N(C)C)nc2c1cccc2
InChI	1/C24H22ClN3OS/c1-27(2)23(29)19-11-7-18(8-12-19)16-30-24-26-21-5-3-4-6-22(21)28(24)15-17-9-13-20(25)14-10-17/h3-14H,15-16H2,1-2H3
InChI_3D	1S/C24H22ClN3OS/c1-27(2)23(29)19-11-7-18(8-12-19)16-30-24-26-21-5-3-4-6-22(21)28(24)15-17-9-13-20(25)14-10-17/h3-14H,15-16H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,9,10,5,6,7,8,3,4,11,12,23,24,14,15,13,18,16,17,20,19,30,25,27,26,28,29/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;;;s14;s15;s16d19;s17s19s23;s20s21s22;d20;s19s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;0,1.0058,0;5.2912,-2.9737,0;6.7937,-2.1061,0;4.7885,-2.1032,0;6.291,-1.2356,0;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;7.1663,-4.4862,0;7.1664,-6.2183,0;5.6663,-5.3523,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;6.6663,-5.3523,0;8.1663,-4.4862,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0418,-3.4071,0;7.2937,-2.1068,0;4.2885,-2.1047,0;6.5423,-.8033,0;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;7.5994,-5.9683,0;6.7334,-6.4683,0;7.4164,-6.6513,0;5.6664,-5.8523,0;5.6663,-4.8523,0;5.1663,-5.3524,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3529,-.6138,0;5.2188,-.1137,0;
Duplicates	CHEMBL109189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109189.sdf