CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108297 (8857)

Formula C₂₁H₁₈ClN₃O₂S₂

MW 443.97

InChIKey UXACRXVBPVXVBZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 6.4588

PSA 111.66

MR 117.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.21602

PM7_Total_Energy_ev -4591.01257

PM7_Electronic_Energy_ev -39964.86438

PM7_Dipole_Debye 5.71869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 368.56

PM7_COSMO_Volue_cubic_ang 497.06

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.955720230634244

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

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

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

InChI 1/C21H18ClN3O2S2/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)28-14-16-7-11-18(12-8-16)29(23,26)27/h1-12H,13-14H2,(H2,23,26,27)/f/h23H2

InChI_3D 1S/C21H18ClN3O2S2/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)28-14-16-7-11-18(12-8-16)29(23,26)27/h1-12H,13-14H2,(H2,23,26,27)

AuxInfo 1/1/N:1,2,7,8,5,6,3,4,11,12,9,10,20,21,13,14,18,17,15,16,19,29,24,22,23,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;s13;s14;s15d19;s16s19s20;;;;s19s21;s17s24d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s24;s24;/rC:;0,1.0058,0;6.2859,-1.2268,0;4.7834,-2.0944,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;6.7886,-2.0973,0;5.2861,-2.9649,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2913,-4.7027,0;7.6572,-3.3367,0;5.9253,-4.3368,0;4.2858,.5023,0;6.7913,-3.8367,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5353,-.7934,0;4.2834,-2.0937,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;7.2886,-2.0958,0;5.0348,-3.3972,0;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;7.7913,-4.7027,0;7.0413,-5.1358,0;

Duplicates CHEMBL108297

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.sdf

Formula	C₂₁H₁₈ClN₃O₂S₂
MW	443.97
InChIKey	UXACRXVBPVXVBZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	6.4588
PSA	111.66
MR	117.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.21602
PM7_Total_Energy_ev	-4591.01257
PM7_Electronic_Energy_ev	-39964.86438
PM7_Dipole_Debye	5.71869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	368.56
PM7_COSMO_Volue_cubic_ang	497.06
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.955720230634244
OPENEYE_Name	4-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Clc1ccc(cc1)Cn1c(SCc2ccc(cc2)S(=O)(=O)N)nc2c1cccc2
InChI	1/C21H18ClN3O2S2/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)28-14-16-7-11-18(12-8-16)29(23,26)27/h1-12H,13-14H2,(H2,23,26,27)/f/h23H2
InChI_3D	1S/C21H18ClN3O2S2/c22-17-9-5-15(6-10-17)13-25-20-4-2-1-3-19(20)24-21(25)28-14-16-7-11-18(12-8-16)29(23,26)27/h1-12H,13-14H2,(H2,23,26,27)
AuxInfo	1/1/N:1,2,7,8,5,6,3,4,11,12,9,10,20,21,13,14,18,17,15,16,19,29,24,22,23,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s5d6;s3d4;d7;d8s15;s9d10;s11d12;;s13;s14;s15d19;s16s19s20;;;;s19s21;s17s24d25d26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s24;s24;/rC:;0,1.0058,0;6.2859,-1.2268,0;4.7834,-2.0944,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;6.7886,-2.0973,0;5.2861,-2.9649,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;6.2912,-2.9707,0;3.9332,5.1309,0;3.2858,.5022,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2913,-4.7027,0;7.6572,-3.3367,0;5.9253,-4.3368,0;4.2858,.5023,0;6.7913,-3.8367,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;6.5353,-.7934,0;4.2834,-2.0937,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;7.2886,-2.0958,0;5.0348,-3.3972,0;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;7.7913,-4.7027,0;7.0413,-5.1358,0;
Duplicates	CHEMBL108297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108297.sdf