CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108698 (9318)

Formula C₂₃H₁₉ClN₂OS

MW 406.93

InChIKey DPEWMPCNBSTAJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

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 6.37

logP 6.2329

PSA 60.19

MR 116.895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.41527

PM7_Total_Energy_ev -4191.99742

PM7_Electronic_Energy_ev -36573.30948

PM7_Dipole_Debye 3.27235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 361.97

PM7_COSMO_Volue_cubic_ang 480.82

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.8297245762711865

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

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

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

InChI 1/C23H19ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13H,14-15H2,1H3

InChI_3D 1S/C23H19ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:21,1,2,9,10,5,6,7,8,3,4,11,12,22,23,20,14,15,13,18,16,17,19,28,24,25,26,27/E:(6,7)(8,9)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;s20;s14;s15;s16d19;s17s19s22;d20;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;/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;7.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;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;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 CHEMBL108698

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.sdf

Formula	C₂₃H₁₉ClN₂OS
MW	406.93
InChIKey	DPEWMPCNBSTAJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
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	6.37
logP	6.2329
PSA	60.19
MR	116.895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.41527
PM7_Total_Energy_ev	-4191.99742
PM7_Electronic_Energy_ev	-36573.30948
PM7_Dipole_Debye	3.27235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	361.97
PM7_COSMO_Volue_cubic_ang	480.82
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.8297245762711865
OPENEYE_Name	1-[4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)C(=O)C
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(=O)C)nc2c1cccc2
InChI	1/C23H19ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13H,14-15H2,1H3
InChI_3D	1S/C23H19ClN2OS/c1-16(27)19-10-6-18(7-11-19)15-28-23-25-21-4-2-3-5-22(21)26(23)14-17-8-12-20(24)13-9-17/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:21,1,2,9,10,5,6,7,8,3,4,11,12,22,23,20,14,15,13,18,16,17,19,28,24,25,26,27/E:(6,7)(8,9)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2;d7;s8;s3d4;s7d8;s5d6;d9;d10s16;s11d12;;s13;s20;s14;s15;s16d19;s17s19s22;d20;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;/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;7.7913,-3.8367,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;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;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	CHEMBL108698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108698.sdf