CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199025_s0 (2541972)

Formula C₂₈H₂₁F₂N₃O₄S

MW 533.55

InChIKey SVJZOFSLJQBMFT-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

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 6.86

logP 5.0561

PSA 113.37

MR 150.614

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.27334

PM7_Total_Energy_ev -6568.69211

PM7_Electronic_Energy_ev -54887.2775

PM7_Dipole_Debye 7.39218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 514.16

PM7_COSMO_Volue_cubic_ang 593.09

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.3920720578778134

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

SMILES c1cc(cc(c1C2=NN(C(C2)c3ccc(cc3)C)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5)F)F

Canonical_SMILES O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccc(cc2)C)c2ccc(cc2F)F)/S1

InChI 1/C28H21F2N3O4S/c1-16-2-6-18(7-3-16)24-14-23(21-11-8-19(29)13-22(21)30)32-33(24)26(34)15-37-20-9-4-17(5-10-20)12-25-27(35)31-28(36)38-25/h2-13,24H,14-15H2,1H3,(H,31,35,36)/f/h31H

InChI_3D 1S/C28H21F2N3O4S/c1-16-2-6-18(7-3-16)24-14-23(21-11-8-19(29)13-22(21)30)32-33(24)26(34)15-37-20-9-4-17(5-10-20)12-25-27(35)31-28(36)38-25/h2-13,24H,14-15H2,1H3,(H,31,35,36)/b25-12+/t24-/m0/s1

AuxInfo 1/1/N:27,6,7,2,3,4,5,10,8,9,1,23,11,25,28,15,13,14,17,16,12,18,19,26,20,24,21,22,36,37,30,29,31,34,32,33,35,38/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d12;s12;;s20;;s13w20;;s19;s14s25;s15;s24;d19;s21s22;s24s26s29;d21;d22;d24;s16s28;s17;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s26;s27;s27;s27;s28;s28;s30;/rC:1.1756,-1.7263,0;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;1.7624,-2.5361,0;3.1704,-1.522,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;-3.7427,-.5756,0;3.0966,3.0466,0;2.7577,-2.4386,0;2.5878,-.7029,0;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;-4.6565,-.9818,0;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;3.3409,-3.2509,0;2.9983,.2089,0;6.6712,3.0419,0;.6782,-1.7772,0;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;1.5572,-2.992,0;3.668,-1.4733,0;5.7067,1.0454,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.4534,-1.4387,0;-4.8596,-.5249,0;-5.1134,-1.1849,0;1.1139,3.4766,0;1.6152,2.6113,0;8.6507,2.3312,0;

Duplicates CHEMBL5199025_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.sdf

Formula	C₂₈H₂₁F₂N₃O₄S
MW	533.55
InChIKey	SVJZOFSLJQBMFT-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
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	6.86
logP	5.0561
PSA	113.37
MR	150.614
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.27334
PM7_Total_Energy_ev	-6568.69211
PM7_Electronic_Energy_ev	-54887.2775
PM7_Dipole_Debye	7.39218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	514.16
PM7_COSMO_Volue_cubic_ang	593.09
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.3920720578778134
OPENEYE_Name	(5~{E})-5-[[4-[2-[(3~{S})-5-(2,4-difluorophenyl)-3-(p-tolyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1cc(cc(c1C2=NN(C(C2)c3ccc(cc3)C)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5)F)F
Canonical_SMILES	O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccc(cc2)C)c2ccc(cc2F)F)/S1
InChI	1/C28H21F2N3O4S/c1-16-2-6-18(7-3-16)24-14-23(21-11-8-19(29)13-22(21)30)32-33(24)26(34)15-37-20-9-4-17(5-10-20)12-25-27(35)31-28(36)38-25/h2-13,24H,14-15H2,1H3,(H,31,35,36)/f/h31H
InChI_3D	1S/C28H21F2N3O4S/c1-16-2-6-18(7-3-16)24-14-23(21-11-8-19(29)13-22(21)30)32-33(24)26(34)15-37-20-9-4-17(5-10-20)12-25-27(35)31-28(36)38-25/h2-13,24H,14-15H2,1H3,(H,31,35,36)/b25-12+/t24-/m0/s1
AuxInfo	1/1/N:27,6,7,2,3,4,5,10,8,9,1,23,11,25,28,15,13,14,17,16,12,18,19,26,20,24,21,22,36,37,30,29,31,34,32,33,35,38/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s8d9;s10d11;s11d12;s12;;s20;;s13w20;;s19;s14s25;s15;s24;d19;s21s22;s24s26s29;d21;d22;d24;s16s28;s17;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s26;s27;s27;s27;s28;s28;s30;/rC:1.1756,-1.7263,0;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;1.7624,-2.5361,0;3.1704,-1.522,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;-3.7427,-.5756,0;3.0966,3.0466,0;2.7577,-2.4386,0;2.5878,-.7029,0;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;-4.6565,-.9818,0;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;3.3409,-3.2509,0;2.9983,.2089,0;6.6712,3.0419,0;.6782,-1.7772,0;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;1.5572,-2.992,0;3.668,-1.4733,0;5.7067,1.0454,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.4534,-1.4387,0;-4.8596,-.5249,0;-5.1134,-1.1849,0;1.1139,3.4766,0;1.6152,2.6113,0;8.6507,2.3312,0;
Duplicates	CHEMBL5199025_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199025_s0.sdf