CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194067_s0 (2536639)

Formula C₂₇H₁₉Cl₂N₃O₄S

MW 552.43

InChIKey JTPZHEMUSATIFE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.53

logP 5.7763

PSA 113.37

MR 155.752

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.51182

PM7_Total_Energy_ev -6021.2574

PM7_Electronic_Energy_ev -51443.71284

PM7_Dipole_Debye 7.92747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 521.56

PM7_COSMO_Volue_cubic_ang 598.9

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.3776212274917574

OPENEYE_Name (5~{E})-5-[[4-[2-[(3~{S})-3-(3,4-dichlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione

SMILES c1ccc(cc1)C2=NN(C(C2)c3ccc(c(c3)Cl)Cl)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5

Canonical_SMILES O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccc(c(c2)Cl)Cl)c2ccccc2)/S1

InChI 1/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/f/h30H

InChI_3D 1S/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-12+/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,23,12,25,27,14,13,15,16,17,18,19,26,20,24,21,22,36,37,29,28,30,33,31,32,34,35/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s9d10;s11;s12d17;s13;;s20;;s14w20;;s19;s15s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s16s27;s20s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s26;s27;s27;s29;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0122,-.7534,0;3.104,2.0415,0;3.9693,3.5453,0;-2.9242,-1.1635,0;-2.7194,.8311,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;-3.738,-.5734,0;-3.6397,.4269,0;1.0015,0,0;6.5712,2.0467,0;7.4842,1.6386,0;7.6536,3.2515,0;5.706,1.5454,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;8.1534,2.3835,0;.5008,1.5426,0;7.6919,.6604,0;8.0605,4.165,0;-.3675,3.0413,0;2.2298,3.5452,0;6.6712,3.0419,0;-4.65,-.9836,0;-4.4492,1.014,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6074,-1.0469,0;2.6722,1.7895,0;3.97,4.0453,0;-2.9754,-1.6609,0;-2.6661,1.3283,0;5.7067,1.0454,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;8.6507,2.3312,0;

Duplicates CHEMBL5194067_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.sdf

Formula	C₂₇H₁₉Cl₂N₃O₄S
MW	552.43
InChIKey	JTPZHEMUSATIFE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.53
logP	5.7763
PSA	113.37
MR	155.752
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.51182
PM7_Total_Energy_ev	-6021.2574
PM7_Electronic_Energy_ev	-51443.71284
PM7_Dipole_Debye	7.92747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	521.56
PM7_COSMO_Volue_cubic_ang	598.9
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.3776212274917574
OPENEYE_Name	(5~{E})-5-[[4-[2-[(3~{S})-3-(3,4-dichlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2=NN(C(C2)c3ccc(c(c3)Cl)Cl)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5
Canonical_SMILES	O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccc(c(c2)Cl)Cl)c2ccccc2)/S1
InChI	1/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/f/h30H
InChI_3D	1S/C27H19Cl2N3O4S/c28-20-11-8-18(13-21(20)29)23-14-22(17-4-2-1-3-5-17)31-32(23)25(33)15-36-19-9-6-16(7-10-19)12-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-12+/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,23,12,25,27,14,13,15,16,17,18,19,26,20,24,21,22,36,37,29,28,30,33,31,32,34,35/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s9d10;s11;s12d17;s13;;s20;;s14w20;;s19;s15s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s16s27;s20s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s26;s27;s27;s29;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0122,-.7534,0;3.104,2.0415,0;3.9693,3.5453,0;-2.9242,-1.1635,0;-2.7194,.8311,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;-3.738,-.5734,0;-3.6397,.4269,0;1.0015,0,0;6.5712,2.0467,0;7.4842,1.6386,0;7.6536,3.2515,0;5.706,1.5454,0;.4993,2.5426,0;;-.3065,.9518,0;1.3645,3.0439,0;1.3133,.9518,0;8.1534,2.3835,0;.5008,1.5426,0;7.6919,.6604,0;8.0605,4.165,0;-.3675,3.0413,0;2.2298,3.5452,0;6.6712,3.0419,0;-4.65,-.9836,0;-4.4492,1.014,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6074,-1.0469,0;2.6722,1.7895,0;3.97,4.0453,0;-2.9754,-1.6609,0;-2.6661,1.3283,0;5.7067,1.0454,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;1.1139,3.4766,0;1.6152,2.6113,0;8.6507,2.3312,0;
Duplicates	CHEMBL5194067_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194067_s0.sdf