CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108146 (8708)

Formula C₂₄H₂₃ClN₂OS

MW 422.97

InChIKey QWNXSXJQQRBDOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.2577

PSA 63.35

MR 122.325

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.58987

PM7_Total_Energy_ev -4369.17633

PM7_Electronic_Energy_ev -39570.80446

PM7_Dipole_Debye 2.78934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 384.4

PM7_COSMO_Volue_cubic_ang 514.91

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.5873027304609217

OPENEYE_Name 2-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]propan-2-ol

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

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

InChI 1/C24H23ClN2OS/c1-24(2,28)19-11-7-18(8-12-19)16-29-23-26-21-5-3-4-6-22(21)27(23)15-17-9-13-20(25)14-10-17/h3-14,28H,15-16H2,1-2H3

InChI_3D 1S/C24H23ClN2OS/c1-24(2,28)19-11-7-18(8-12-19)16-29-23-26-21-5-3-4-6-22(21)27(23)15-17-9-13-20(25)14-10-17/h3-14,28H,15-16H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,9,10,3,4,7,8,5,6,11,12,22,23,13,14,15,18,16,17,19,24,29,25,26,27,28/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;;;s13;s14;s15s20s21;s16d19;s17s19s22;s24;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0058,0;6.2859,-1.2268,0;4.7834,-2.0944,0;6.7886,-2.0973,0;5.2861,-2.9649,0;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;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;8.0323,-3.9862,0;6.3003,-4.9863,0;3.0029,2.2678,0;4.7858,-.3637,0;7.1663,-4.4862,0;2.6938,-.3126,0;2.6938,1.3168,0;7.6663,-5.3522,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5353,-.7934,0;4.2834,-2.0937,0;7.2886,-2.0958,0;5.0348,-3.3972,0;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;7.7823,-3.5532,0;8.2823,-4.4192,0;8.4653,-3.7362,0;6.0503,-4.5533,0;6.5503,-5.4193,0;5.8673,-5.2363,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;8.1663,-5.3522,0;

Duplicates CHEMBL108146

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.sdf

Formula	C₂₄H₂₃ClN₂OS
MW	422.97
InChIKey	QWNXSXJQQRBDOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.2577
PSA	63.35
MR	122.325
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.58987
PM7_Total_Energy_ev	-4369.17633
PM7_Electronic_Energy_ev	-39570.80446
PM7_Dipole_Debye	2.78934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	384.4
PM7_COSMO_Volue_cubic_ang	514.91
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.5873027304609217
OPENEYE_Name	2-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]propan-2-ol
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(C)(C)O
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(O)(C)C)nc2c1cccc2
InChI	1/C24H23ClN2OS/c1-24(2,28)19-11-7-18(8-12-19)16-29-23-26-21-5-3-4-6-22(21)27(23)15-17-9-13-20(25)14-10-17/h3-14,28H,15-16H2,1-2H3
InChI_3D	1S/C24H23ClN2OS/c1-24(2,28)19-11-7-18(8-12-19)16-29-23-26-21-5-3-4-6-22(21)27(23)15-17-9-13-20(25)14-10-17/h3-14,28H,15-16H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,9,10,3,4,7,8,5,6,11,12,22,23,13,14,15,18,16,17,19,24,29,25,26,27,28/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s7d8;s3d4;s5d6;d9;d10s16;s11d12;;;;s13;s14;s15s20s21;s16d19;s17s19s22;s24;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0058,0;6.2859,-1.2268,0;4.7834,-2.0944,0;6.7886,-2.0973,0;5.2861,-2.9649,0;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;3.3119,3.2189,0;5.2859,-1.2297,0;6.2912,-2.9707,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;8.0323,-3.9862,0;6.3003,-4.9863,0;3.0029,2.2678,0;4.7858,-.3637,0;7.1663,-4.4862,0;2.6938,-.3126,0;2.6938,1.3168,0;7.6663,-5.3522,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5353,-.7934,0;4.2834,-2.0937,0;7.2886,-2.0958,0;5.0348,-3.3972,0;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;7.7823,-3.5532,0;8.2823,-4.4192,0;8.4653,-3.7362,0;6.0503,-4.5533,0;6.5503,-5.4193,0;5.8673,-5.2363,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;8.1663,-5.3522,0;
Duplicates	CHEMBL108146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108146.sdf