CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196025_s0 (2538785)

Formula C₂₇H₁₉F₂N₃O₄S

MW 519.52

InChIKey WOLHRAFKOJVOHK-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 6.57

logP 4.7477

PSA 113.37

MR 145.648

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.00309

PM7_Total_Energy_ev -6418.69758

PM7_Electronic_Energy_ev -51762.3963

PM7_Dipole_Debye 6.17945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 499.44

PM7_COSMO_Volue_cubic_ang 572.21

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.419411065313887

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

SMILES c1cc(ccc1C2=NN(C(C2)c3ccc(cc3)F)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5)F

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

InChI 1/C27H19F2N3O4S/c28-19-7-3-17(4-8-19)22-14-23(18-5-9-20(29)10-6-18)32(31-22)25(33)15-36-21-11-1-16(2-12-21)13-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/f/h30H

InChI_3D 1S/C27H19F2N3O4S/c28-19-7-3-17(4-8-19)22-14-23(18-5-9-20(29)10-6-18)32(31-22)25(33)15-36-21-11-1-16(2-12-21)13-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-13+/t23-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,9,10,11,12,7,8,23,25,27,14,13,15,17,18,16,19,26,20,24,21,22,35,36,29,28,30,33,31,32,34,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d1;s2;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;s20;;s14w20;;s19;s15s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s16s27;s17;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s26;s27;s27;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0079,-.7538,0;-2.7126,.8316,0;3.104,2.0415,0;3.9693,3.5453,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.9264,-1.1621,0;-3.6312,.4233,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;2.768,-2.4376,0;-3.7427,-.5756,0;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;3.3548,-3.2473,0;-4.6565,-.9818,0;6.6712,3.0419,0;2.7859,-.2467,0;.6804,-1.7726,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;2.6722,1.7895,0;3.97,4.0453,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.9775,-1.6595,0;-4.0346,.7186,0;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 CHEMBL5196025_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.sdf

Formula	C₂₇H₁₉F₂N₃O₄S
MW	519.52
InChIKey	WOLHRAFKOJVOHK-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	6.57
logP	4.7477
PSA	113.37
MR	145.648
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.00309
PM7_Total_Energy_ev	-6418.69758
PM7_Electronic_Energy_ev	-51762.3963
PM7_Dipole_Debye	6.17945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	499.44
PM7_COSMO_Volue_cubic_ang	572.21
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.419411065313887
OPENEYE_Name	(5~{E})-5-[[4-[2-[(3~{S})-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1cc(ccc1C2=NN(C(C2)c3ccc(cc3)F)C(=O)COc4ccc(cc4)C=C5C(=O)NC(=O)S5)F
Canonical_SMILES	O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccc(cc2)F)c2ccc(cc2)F)/S1
InChI	1/C27H19F2N3O4S/c28-19-7-3-17(4-8-19)22-14-23(18-5-9-20(29)10-6-18)32(31-22)25(33)15-36-21-11-1-16(2-12-21)13-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/f/h30H
InChI_3D	1S/C27H19F2N3O4S/c28-19-7-3-17(4-8-19)22-14-23(18-5-9-20(29)10-6-18)32(31-22)25(33)15-36-21-11-1-16(2-12-21)13-24-26(34)30-27(35)37-24/h1-13,23H,14-15H2,(H,30,34,35)/b24-13+/t23-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,9,10,11,12,7,8,23,25,27,14,13,15,17,18,16,19,26,20,24,21,22,35,36,29,28,30,33,31,32,34,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d1;s2;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;;s20;;s14w20;;s19;s15s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s16s27;s17;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s26;s27;s27;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.0079,-.7538,0;-2.7126,.8316,0;3.104,2.0415,0;3.9693,3.5453,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.9264,-1.1621,0;-3.6312,.4233,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;2.768,-2.4376,0;-3.7427,-.5756,0;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;3.3548,-3.2473,0;-4.6565,-.9818,0;6.6712,3.0419,0;2.7859,-.2467,0;.6804,-1.7726,0;3.9768,1.0402,0;5.2735,3.2941,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;2.6722,1.7895,0;3.97,4.0453,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.9775,-1.6595,0;-4.0346,.7186,0;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	CHEMBL5196025_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196025_s0.sdf