CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195058 (2537724)

Formula C₂₅H₂₄FNO₄S

MW 453.53

InChIKey USZIYHBAIMRHPX-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.3252

PSA 103.87

MR 121.497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.7118

PM7_Total_Energy_ev -5404.84168

PM7_Electronic_Energy_ev -46437.91563

PM7_Dipole_Debye 1.31187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 426.05

PM7_COSMO_Volue_cubic_ang 535.86

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.127151104234923

OPENEYE_Name 4-[(1~{S})-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)COCC3

Canonical_SMILES Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2

InChI 1/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1

AuxInfo 1/1/N:22,5,6,23,3,4,1,2,7,8,24,19,21,20,25,12,13,9,14,11,16,15,10,17,18,31,26,27,28,30,29,32/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:22,5,6,23,3,4,1,2,7,8,24,19,21,20,25,12,13,9,14,11,16,15,10,17,18,31,26,27,30,28,29,32/E:(2,3)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;;s12;s16s23;s13s22;s17s25;d17;d18;s20s21;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;6.7832,.3641,0;6.7834,-1.3709,0;7.7884,.3642,0;7.7886,-1.3708,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;6.2858,-.5034,0;4.8309,4.0853,0;8.2962,-.5033,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;5.2858,-.5035,0;4.2858,-.5035,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;9.2962,-.5032,0;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;6.5326,.7967,0;6.5327,-1.8036,0;8.0371,.7979,0;8.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;

Duplicates CHEMBL5195058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.sdf

Formula	C₂₅H₂₄FNO₄S
MW	453.53
InChIKey	USZIYHBAIMRHPX-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.3252
PSA	103.87
MR	121.497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.7118
PM7_Total_Energy_ev	-5404.84168
PM7_Electronic_Energy_ev	-46437.91563
PM7_Dipole_Debye	1.31187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	426.05
PM7_COSMO_Volue_cubic_ang	535.86
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.127151104234923
OPENEYE_Name	4-[(1~{S})-1-[[2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)NC(=O)c2c3c(sc2CCc4ccc(cc4)F)COCC3
Canonical_SMILES	Fc1ccc(cc1)CCc1sc2c(c1C(=O)N[C@H](c1ccc(cc1)C(=O)O)C)CCOC2
InChI	1/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C25H24FNO4S/c1-15(17-5-7-18(8-6-17)25(29)30)27-24(28)23-20-12-13-31-14-22(20)32-21(23)11-4-16-2-9-19(26)10-3-16/h2-3,5-10,15H,4,11-14H2,1H3,(H,27,28)(H,29,30)/t15-/m0/s1
AuxInfo	1/1/N:22,5,6,23,3,4,1,2,7,8,24,19,21,20,25,12,13,9,14,11,16,15,10,17,18,31,26,27,28,30,29,32/E:(2,3)(5,6)(7,8)(9,10)(29,30)/F:22,5,6,23,3,4,1,2,7,8,24,19,21,20,25,12,13,9,14,11,16,15,10,17,18,31,26,27,30,28,29,32/E:(2,3)(5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;;s12;s16s23;s13s22;s17s25;d17;d18;s20s21;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:4.4734,5.7922,0;6.1235,5.256,0;4.1628,4.8362,0;5.8128,4.3,0;6.7832,.3641,0;6.7834,-1.3709,0;7.7884,.3642,0;7.7886,-1.3708,0;5.4522,5.9973,0;2.6938,.311,0;1.736,0,0;6.2858,-.5034,0;4.8309,4.0853,0;8.2962,-.5033,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.7613,6.9483,0;.868,.5079,0;.868,-1.5037,0;;3.339,2.73,0;5.2858,-.5035,0;4.2858,-.5035,0;4.2901,2.421,0;3.981,1.4699,0;2.3337,2.0052,0;5.0921,7.6915,0;0,-1.0058,0;6.7394,7.1562,0;9.2962,-.5032,0;2.6938,-1.3184,0;4.1394,6.1643,0;6.6124,5.3607,0;3.6734,4.7338,0;6.1485,3.9295,0;6.5326,.7967,0;6.5327,-1.8036,0;8.0371,.7979,0;8.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;3.4935,3.2055,0;3.1845,2.2545,0;2.8635,2.8845,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7656,2.2664,0;4.3156,1.0983,0;6.8939,7.6317,0;
Duplicates	CHEMBL5195058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195058.sdf