CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189623_s0 (2531716)

Formula C₂₇H₂₀FN₃O₄S

MW 501.53

InChIKey XZGDQEORMIPPRP-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 6.43

logP 4.6086

PSA 113.37

MR 145.69

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.3049

PM7_Total_Energy_ev -5966.49364

PM7_Electronic_Energy_ev -49100.95589

PM7_Dipole_Debye 5.92119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 492.21

PM7_COSMO_Volue_cubic_ang 563.67

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.3757653709349595

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

SMILES c1ccc(cc1)C2CC(=NN2C(=O)COc3ccc(cc3)C=C4C(=O)NC(=O)S4)c5ccc(cc5)F

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

InChI 1/C27H20FN3O4S/c28-20-10-8-18(9-11-20)22-15-23(19-4-2-1-3-5-19)31(30-22)25(32)16-35-21-12-6-17(7-13-21)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/f/h29H

InChI_3D 1S/C27H20FN3O4S/c28-20-10-8-18(9-11-20)22-15-23(19-4-2-1-3-5-19)31(30-22)25(32)16-35-21-12-6-17(7-13-21)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:1,2,3,8,9,6,7,4,5,12,13,10,11,23,25,27,15,14,16,18,17,19,26,20,24,21,22,35,29,28,30,33,31,32,34,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d6;s7;d4;s5;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;s20;;s15w20;;s19;s16s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s17s27;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s29;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.7219,.8275,0;-2.0172,-.758,0;3.104,2.0415,0;3.9693,3.5453,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;2.768,-2.4376,0;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;6.6712,3.0419,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;3.9768,1.0402,0;5.2735,3.2941,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;2.6722,1.7895,0;3.97,4.0453,0;3.6697,-1.4643,0;1.5624,-2.9915,0;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 CHEMBL5189623_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.sdf

Formula	C₂₇H₂₀FN₃O₄S
MW	501.53
InChIKey	XZGDQEORMIPPRP-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	6.43
logP	4.6086
PSA	113.37
MR	145.69
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.3049
PM7_Total_Energy_ev	-5966.49364
PM7_Electronic_Energy_ev	-49100.95589
PM7_Dipole_Debye	5.92119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	492.21
PM7_COSMO_Volue_cubic_ang	563.67
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.3757653709349595
OPENEYE_Name	(5~{E})-5-[[4-[2-[(3~{S})-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)C2CC(=NN2C(=O)COc3ccc(cc3)C=C4C(=O)NC(=O)S4)c5ccc(cc5)F
Canonical_SMILES	O=C1NC(=O)/C(=Cc2ccc(cc2)OCC(=O)N2N=C(C[C@H]2c2ccccc2)c2ccc(cc2)F)/S1
InChI	1/C27H20FN3O4S/c28-20-10-8-18(9-11-20)22-15-23(19-4-2-1-3-5-19)31(30-22)25(32)16-35-21-12-6-17(7-13-21)14-24-26(33)29-27(34)36-24/h1-14,23H,15-16H2,(H,29,33,34)/f/h29H
InChI_3D	1S/C27H20FN3O4S/c28-20-10-8-18(9-11-20)22-15-23(19-4-2-1-3-5-19)31(30-22)25(32)16-35-21-12-6-17(7-13-21)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:1,2,3,8,9,6,7,4,5,12,13,10,11,23,25,27,15,14,16,18,17,19,26,20,24,21,22,35,29,28,30,33,31,32,34,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d6;s7;d4;s5;s4d5;s6d7;d8s9;s10d11;s12d13;s14;;s20;;s15w20;;s19;s16s25;s24;d19;s21s22;s24s26s28;d21;d22;d24;s17s27;s18;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s25;s25;s26;s27;s27;s29;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;2.5827,-.7035,0;1.1778,-1.7216,0;3.9753,1.5402,0;4.8405,3.0441,0;-2.7219,.8275,0;-2.0172,-.758,0;3.104,2.0415,0;3.9693,3.5453,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;4.8392,2.044,0;-1.9056,.241,0;3.0966,3.0466,0;2.768,-2.4376,0;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;6.6712,3.0419,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;2.7859,-.2467,0;.6804,-1.7726,0;3.9768,1.0402,0;5.2735,3.2941,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;2.6722,1.7895,0;3.97,4.0453,0;3.6697,-1.4643,0;1.5624,-2.9915,0;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	CHEMBL5189623_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189623_s0.sdf