CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185150 (2526910)

Formula C₂₄H₂₃Cl₂N₃O₃S₂

MW 536.49

InChIKey ZSTNSFPGOQUYBZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.65

logP 6.3372

PSA 106.34

MR 146.278

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.44028

PM7_Total_Energy_ev -5588.43468

PM7_Electronic_Energy_ev -50879.05042

PM7_Dipole_Debye 5.28466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 466.29

PM7_COSMO_Volue_cubic_ang 596.44

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.1621784060443576

OPENEYE_Name (1~{R},2~{S},4~{R})-1-(3,4-dichlorophenyl)-4-[(~{E})-styryl]sulfonyl-~{N}-(2-thienylmethyl)piperazine-2-carboxamide

SMILES c1ccc(cc1)C=CS(=O)(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl

Canonical_SMILES O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)S(=O)(=O)/C=C/c1ccccc1)NCc1cccs1

InChI 1/C24H23Cl2N3O3S2/c25-21-9-8-19(15-22(21)26)29-12-11-28(34(31,32)14-10-18-5-2-1-3-6-18)17-23(29)24(30)27-16-20-7-4-13-33-20/h1-10,13-15,23H,11-12,16-17H2,(H,27,30)/f/h27H

InChI_3D 1S/C24H23Cl2N3O3S2/c25-21-9-8-19(15-22(21)26)29-12-11-28(34(31,32)14-10-18-5-2-1-3-6-18)17-23(29)24(30)27-16-20-7-4-13-33-20/h1-10,13-15,23H,11-12,16-17H2,(H,27,30)/b14-10+/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,17,21,20,11,18,10,24,22,12,13,16,14,15,23,19,33,34,27,26,25,28,29,30,31,32/E:(2,3)(5,6)(31,32)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s8;s10d14;d9;s12;w17;;;s20;;s19s22;s16;s13s20s23;s21s22;s19s24;d19;;;s11s16;s18s26d29d30;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s24;s27;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;4.947,-.93,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;1.7334,-3.9976,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;1.7334,-2.9976,0;.8674,-2.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.348,.6415,0;.8674,-1.4976,0;.8717,6.2677,0;-.8722,5.2729,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;4.9799,-1.4289,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;

Duplicates CHEMBL5185150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.sdf

Formula	C₂₄H₂₃Cl₂N₃O₃S₂
MW	536.49
InChIKey	ZSTNSFPGOQUYBZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.65
logP	6.3372
PSA	106.34
MR	146.278
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.44028
PM7_Total_Energy_ev	-5588.43468
PM7_Electronic_Energy_ev	-50879.05042
PM7_Dipole_Debye	5.28466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	466.29
PM7_COSMO_Volue_cubic_ang	596.44
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.1621784060443576
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-(3,4-dichlorophenyl)-4-[(~{E})-styryl]sulfonyl-~{N}-(2-thienylmethyl)piperazine-2-carboxamide
SMILES	c1ccc(cc1)C=CS(=O)(=O)N2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)S(=O)(=O)/C=C/c1ccccc1)NCc1cccs1
InChI	1/C24H23Cl2N3O3S2/c25-21-9-8-19(15-22(21)26)29-12-11-28(34(31,32)14-10-18-5-2-1-3-6-18)17-23(29)24(30)27-16-20-7-4-13-33-20/h1-10,13-15,23H,11-12,16-17H2,(H,27,30)/f/h27H
InChI_3D	1S/C24H23Cl2N3O3S2/c25-21-9-8-19(15-22(21)26)29-12-11-28(34(31,32)14-10-18-5-2-1-3-6-18)17-23(29)24(30)27-16-20-7-4-13-33-20/h1-10,13-15,23H,11-12,16-17H2,(H,27,30)/b14-10+/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,17,21,20,11,18,10,24,22,12,13,16,14,15,23,19,33,34,27,26,25,28,29,30,31,32/E:(2,3)(5,6)(31,32)/F:m/E:m/CRV:34.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSSClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d7;s4;;d4;d5s6;s7d10;s8;s10d14;d9;s12;w17;;;s20;;s19s22;s16;s13s20s23;s21s22;s19s24;d19;;;s11s16;s18s26d29d30;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s20;s20;s21;s21;s22;s22;s23;s24;s24;s27;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;4.947,-.93,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;1.7334,-3.9976,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;1.7334,-2.9976,0;.8674,-2.4976,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;-.1326,-1.4976,0;1.8674,-1.4976,0;5.348,.6415,0;.8674,-1.4976,0;.8717,6.2677,0;-.8722,5.2729,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;4.9799,-1.4289,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;
Duplicates	CHEMBL5185150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185150.sdf