CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188703_s0 (2530696)

Formula C₂₇H₂₀ClN₃O₄S

MW 517.99

InChIKey LUBGHYJLVUIGOO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

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 6.91

logP 5.1229

PSA 113.37

MR 150.742

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.66845

PM7_Total_Energy_ev -5767.85419

PM7_Electronic_Energy_ev -49125.05265

PM7_Dipole_Debye 5.78146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 500.83

PM7_COSMO_Volue_cubic_ang 577.83

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 3.379063142857143

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

SMILES c1ccc(cc1)C2=NN(C(C2)c3ccccc3Cl)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5

Canonical_SMILES O=C1S/C(=C/c2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccccc2Cl)c2ccccc2)/C(=O)N1

InChI 1/C27H20ClN3O4S/c28-21-9-5-4-8-20(21)23-15-22(18-6-2-1-3-7-18)30-31(23)25(32)16-35-19-12-10-17(11-13-19)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/f/h29H

InChI_3D 1S/C27H20ClN3O4S/c28-21-9-5-4-8-20(21)23-15-22(18-6-2-1-3-7-18)30-31(23)25(32)16-35-19-12-10-17(11-13-19)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/b24-14+/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,13,8,9,11,12,23,25,27,15,14,17,16,18,19,26,20,24,21,22,36,29,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9;d10;s11d12;d13s16;s14;;s20;;s15w20;;s19;s16s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s17s27;s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s29;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.9222,-1.1652,0;-3.7343,-.5817,0;1.1838,-1.7299,0;2.5887,-.7118,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0084,-.759,0;3.104,2.0415,0;3.9693,3.5453,0;-3.6315,.4183,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;-2.7167,.8347,0;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;-2.6145,1.8294,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.9732,-1.6626,0;-4.1903,-.7868,0;.6866,-1.783,0;2.7939,-.2558,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6036,-1.0525,0;2.6722,1.7895,0;3.97,4.0453,0;-4.0376,.71,0;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 CHEMBL5188703_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.sdf

Formula	C₂₇H₂₀ClN₃O₄S
MW	517.99
InChIKey	LUBGHYJLVUIGOO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
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	6.91
logP	5.1229
PSA	113.37
MR	150.742
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.66845
PM7_Total_Energy_ev	-5767.85419
PM7_Electronic_Energy_ev	-49125.05265
PM7_Dipole_Debye	5.78146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	500.83
PM7_COSMO_Volue_cubic_ang	577.83
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	3.379063142857143
OPENEYE_Name	(5~{E})-5-[[4-[2-[(3~{S})-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2=NN(C(C2)c3ccccc3Cl)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5
Canonical_SMILES	O=C1S/C(=C/c2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccccc2Cl)c2ccccc2)/C(=O)N1
InChI	1/C27H20ClN3O4S/c28-21-9-5-4-8-20(21)23-15-22(18-6-2-1-3-7-18)30-31(23)25(32)16-35-19-12-10-17(11-13-19)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/f/h29H
InChI_3D	1S/C27H20ClN3O4S/c28-21-9-5-4-8-20(21)23-15-22(18-6-2-1-3-7-18)30-31(23)25(32)16-35-19-12-10-17(11-13-19)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/b24-14+/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,13,8,9,11,12,23,25,27,15,14,17,16,18,19,26,20,24,21,22,36,29,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;d6s7;s8d9;d10;s11d12;d13s16;s14;;s20;;s15w20;;s19;s16s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s17s27;s20s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s29;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.9222,-1.1652,0;-3.7343,-.5817,0;1.1838,-1.7299,0;2.5887,-.7118,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0084,-.759,0;3.104,2.0415,0;3.9693,3.5453,0;-3.6315,.4183,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;-2.7167,.8347,0;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;-2.6145,1.8294,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.9732,-1.6626,0;-4.1903,-.7868,0;.6866,-1.783,0;2.7939,-.2558,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6036,-1.0525,0;2.6722,1.7895,0;3.97,4.0453,0;-4.0376,.71,0;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	CHEMBL5188703_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188703_s0.sdf