CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186525 (2528378)

Formula C₂₃H₂₀FNO₄S

MW 425.48

InChIKey WXDKVCQSVUOFSK-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 3.21

logP 4.5698

PSA 103.87

MR 111.883

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.8336

PM7_Total_Energy_ev -5104.83581

PM7_Electronic_Energy_ev -42284.45978

PM7_Dipole_Debye 4.59985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 381.85

PM7_COSMO_Volue_cubic_ang 494.71

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 3.006393843702042

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

SMILES c1cc(ccc1C(=O)O)CNC(=O)c2c3c(sc2Cc4ccc(cc4)F)COCC3

Canonical_SMILES Fc1ccc(cc1)Cc1sc2c(c1C(=O)NCc1ccc(cc1)C(=O)O)CCOC2

InChI 1/C23H20FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h1-8H,9-13H2,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C23H20FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h1-8H,9-13H2,(H,25,26)(H,27,28)

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,19,21,22,23,20,12,13,9,14,11,16,15,10,17,18,29,24,25,26,28,27,30/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:3,4,5,6,1,2,7,8,19,21,22,23,20,12,13,9,14,11,16,15,10,17,18,29,24,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;s12s16;s13;s17s23;d17;d18;s20s21;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:4.2444,5.078,0;2.5944,5.6142,0;3.9338,4.1221,0;2.2837,4.6583,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;3.5732,5.8193,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;2.9518,3.9073,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;3.8822,6.7703,0;.868,.5079,0;.868,-1.5037,0;;4.2858,-.5035,0;2.6428,2.9563,0;2.3337,2.0052,0;3.981,1.4699,0;4.8604,6.9782,0;0,-1.0058,0;3.2131,7.5135,0;8.2962,-.5033,0;2.6938,-1.3184,0;4.7334,5.1827,0;2.2604,5.9863,0;4.2694,3.7515,0;1.7943,4.5558,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-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;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;3.3676,7.989,0;

Duplicates CHEMBL5186525

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.sdf

Formula	C₂₃H₂₀FNO₄S
MW	425.48
InChIKey	WXDKVCQSVUOFSK-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	3.21
logP	4.5698
PSA	103.87
MR	111.883
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.8336
PM7_Total_Energy_ev	-5104.83581
PM7_Electronic_Energy_ev	-42284.45978
PM7_Dipole_Debye	4.59985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	381.85
PM7_COSMO_Volue_cubic_ang	494.71
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	3.006393843702042
OPENEYE_Name	4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
SMILES	c1cc(ccc1C(=O)O)CNC(=O)c2c3c(sc2Cc4ccc(cc4)F)COCC3
Canonical_SMILES	Fc1ccc(cc1)Cc1sc2c(c1C(=O)NCc1ccc(cc1)C(=O)O)CCOC2
InChI	1/C23H20FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h1-8H,9-13H2,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C23H20FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h1-8H,9-13H2,(H,25,26)(H,27,28)
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,19,21,22,23,20,12,13,9,14,11,16,15,10,17,18,29,24,25,26,28,27,30/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:3,4,5,6,1,2,7,8,19,21,22,23,20,12,13,9,14,11,16,15,10,17,18,29,24,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;;s10;s5d6;s3d4;s7d8;d11;d10;s10;s9;s11;s15;s19;s12s16;s13;s17s23;d17;d18;s20s21;s18;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:4.2444,5.078,0;2.5944,5.6142,0;3.9338,4.1221,0;2.2837,4.6583,0;5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;3.5732,5.8193,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;2.9518,3.9073,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;3.8822,6.7703,0;.868,.5079,0;.868,-1.5037,0;;4.2858,-.5035,0;2.6428,2.9563,0;2.3337,2.0052,0;3.981,1.4699,0;4.8604,6.9782,0;0,-1.0058,0;3.2131,7.5135,0;8.2962,-.5033,0;2.6938,-1.3184,0;4.7334,5.1827,0;2.2604,5.9863,0;4.2694,3.7515,0;1.7943,4.5558,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-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;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;3.3676,7.989,0;
Duplicates	CHEMBL5186525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186525.sdf