CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192137_s0 (2534499)

Formula C₂₈H₂₀F₃N₃O₄S

MW 551.54

InChIKey WTOASWGWURGURO-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 63

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 7.2

logP 5.4883

PSA 113.37

MR 150.734

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.3985

PM7_Total_Energy_ev -7021.40359

PM7_Electronic_Energy_ev -57270.9234

PM7_Dipole_Debye 8.01651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 523.97

PM7_COSMO_Volue_cubic_ang 602.49

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.4115132847178185

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

SMILES c1ccc(cc1)C2=NN(C(C2)c3ccc(cc3)C(F)(F)F)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(cc2)C(F)(F)F)c2ccccc2)/S1

InChI 1/C28H20F3N3O4S/c29-28(30,31)20-10-8-19(9-11-20)23-15-22(18-4-2-1-3-5-18)33-34(23)25(35)16-38-21-12-6-17(7-13-21)14-24-26(36)32-27(37)39-24/h1-14,23H,15-16H2,(H,32,36,37)/f/h32H

InChI_3D 1S/C28H20F3N3O4S/c29-28(30,31)20-10-8-19(9-11-20)23-15-22(18-4-2-1-3-5-18)33-34(23)25(35)16-38-21-12-6-17(7-13-21)14-24-26(36)32-27(37)39-24/h1-14,23H,15-16H2,(H,32,36,37)/b24-14+/t23-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,23,25,27,15,14,16,17,18,19,26,20,24,21,22,28,36,37,38,30,29,31,34,32,33,35,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;s20;;s15w20;;s19;s16s25;s24;s17;d19;s21s22;s24s26s29;d21;d22;d24;s18s27;s28;s28;s28;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s30;/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;-2.0079,-.7538,0;-2.7126,.8316,0;-2.9264,-1.1621,0;-3.6312,.4233,0;3.104,2.0415,0;3.9693,3.5453,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;-3.7427,-.5756,0;3.0966,3.0466,0;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;-4.6565,-.9818,0;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;-4.2503,-1.8956,0;-5.0627,-.068,0;-5.5703,-1.388,0;6.6712,3.0419,0;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;-1.6031,-1.0474,0;-2.6593,1.3288,0;-2.9775,-1.6595,0;-4.0346,.7186,0;2.6722,1.7895,0;3.97,4.0453,0;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 CHEMBL5192137_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.sdf

Formula	C₂₈H₂₀F₃N₃O₄S
MW	551.54
InChIKey	WTOASWGWURGURO-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	63
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	7.2
logP	5.4883
PSA	113.37
MR	150.734
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.3985
PM7_Total_Energy_ev	-7021.40359
PM7_Electronic_Energy_ev	-57270.9234
PM7_Dipole_Debye	8.01651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	523.97
PM7_COSMO_Volue_cubic_ang	602.49
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.4115132847178185
OPENEYE_Name	(5~{E})-5-[[4-[2-oxo-2-[(3~{S})-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2=NN(C(C2)c3ccc(cc3)C(F)(F)F)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(cc2)C(F)(F)F)c2ccccc2)/S1
InChI	1/C28H20F3N3O4S/c29-28(30,31)20-10-8-19(9-11-20)23-15-22(18-4-2-1-3-5-18)33-34(23)25(35)16-38-21-12-6-17(7-13-21)14-24-26(36)32-27(37)39-24/h1-14,23H,15-16H2,(H,32,36,37)/f/h32H
InChI_3D	1S/C28H20F3N3O4S/c29-28(30,31)20-10-8-19(9-11-20)23-15-22(18-4-2-1-3-5-18)33-34(23)25(35)16-38-21-12-6-17(7-13-21)14-24-26(36)32-27(37)39-24/h1-14,23H,15-16H2,(H,32,36,37)/b24-14+/t23-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,23,25,27,15,14,16,17,18,19,26,20,24,21,22,28,36,37,38,30,29,31,34,32,33,35,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;s14;;s20;;s15w20;;s19;s16s25;s24;s17;d19;s21s22;s24s26s29;d21;d22;d24;s18s27;s28;s28;s28;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s30;/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;-2.0079,-.7538,0;-2.7126,.8316,0;-2.9264,-1.1621,0;-3.6312,.4233,0;3.104,2.0415,0;3.9693,3.5453,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;-3.7427,-.5756,0;3.0966,3.0466,0;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;-4.6565,-.9818,0;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;-4.2503,-1.8956,0;-5.0627,-.068,0;-5.5703,-1.388,0;6.6712,3.0419,0;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;-1.6031,-1.0474,0;-2.6593,1.3288,0;-2.9775,-1.6595,0;-4.0346,.7186,0;2.6722,1.7895,0;3.97,4.0453,0;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	CHEMBL5192137_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192137_s0.sdf