CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191161 (2533452)

Formula C₂₅H₁₇F₃O₄S

MW 470.47

InChIKey ILJHRHXDKVDOTK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 7.4148

PSA 95

MR 122.186

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.4212

PM7_Total_Energy_ev -6054.6224

PM7_Electronic_Energy_ev -48110.39554

PM7_Dipole_Debye 3.52573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 414.96

PM7_COSMO_Volue_cubic_ang 517.89

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.2378622015915117

OPENEYE_Name (~{E})-3-[4-[2-[3-(1,1-difluoroethyl)-4-fluoro-phenyl]-6-hydroxy-benzothiophen-3-yl]oxyphenyl]prop-2-enoic acid

SMILES c1cc(cc2c1c(c(s2)c3ccc(c(c3)C(C)(F)F)F)Oc4ccc(cc4)C=CC(=O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)Oc1c(sc2c1ccc(c2)O)c1ccc(c(c1)C(F)(F)C)F

InChI 1/C25H17F3O4S/c1-25(27,28)19-12-15(5-10-20(19)26)24-23(18-9-6-16(29)13-21(18)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H17F3O4S/c1-25(27,28)19-12-15(5-10-20(19)26)24-23(18-9-6-16(29)13-21(18)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+

AuxInfo 1/1/N:24,3,4,21,2,5,6,7,1,8,22,9,10,13,12,16,15,11,14,18,19,23,17,20,25,30,31,32,27,26,28,29,33/E:(2,3)(7,8)(27,28)(30,31)/F:24,3,4,21,2,5,6,7,1,8,22,9,10,13,12,16,15,11,14,18,19,23,17,20,25,30,31,32,27,28,26,29,33/E:(2,3)(7,8)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s2d9;s3d4;s9;s6d7;s5d10;s11;s8d14;s10d11;s12d17;s13;w21;s22;;s14s24;d23;s16;s23;s15s17;s18;s25;s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s24;s24;s24;s27;s28;/rC:.868,-.4978,0;4.7832,1.3699,0;.9083,-3.2637,0;2.1976,-4.4247,0;;1.5809,-2.5168,0;2.8702,-3.6778,0;5.7884,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.22,-4.2139,0;5.7886,-.3651,0;2.5653,-2.72,0;0,1.0058,0;2.6938,-.3125,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;.5509,-4.9571,0;.8598,-5.9081,0;.1907,-6.6512,0;6.7835,-2.1,0;6.286,-1.2325,0;-.7875,-6.4433,0;-.8675,1.5032,0;.4996,-7.6023,0;3.2345,-1.9769,0;7.2962,.5025,0;5.4186,-1.73,0;7.1535,-.735,0;2.6938,1.3169,0;.8677,-.9978,0;4.5326,1.8025,0;.4191,-3.1605,0;2.3514,-4.9005,0;-.4327,-.2506,0;1.4251,-2.0417,0;3.359,-3.7832,0;6.0371,1.8037,0;4.5327,-.7978,0;.868,2.0138,0;.0618,-4.8531,0;1.3489,-6.0121,0;6.3498,-2.3487,0;7.2173,-1.8512,0;7.0323,-2.5337,0;-1.2998,1.252,0;.1651,-7.9739,0;

Duplicates CHEMBL5191161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.sdf

Formula	C₂₅H₁₇F₃O₄S
MW	470.47
InChIKey	ILJHRHXDKVDOTK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	7.4148
PSA	95
MR	122.186
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.4212
PM7_Total_Energy_ev	-6054.6224
PM7_Electronic_Energy_ev	-48110.39554
PM7_Dipole_Debye	3.52573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	414.96
PM7_COSMO_Volue_cubic_ang	517.89
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.2378622015915117
OPENEYE_Name	(~{E})-3-[4-[2-[3-(1,1-difluoroethyl)-4-fluoro-phenyl]-6-hydroxy-benzothiophen-3-yl]oxyphenyl]prop-2-enoic acid
SMILES	c1cc(cc2c1c(c(s2)c3ccc(c(c3)C(C)(F)F)F)Oc4ccc(cc4)C=CC(=O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)Oc1c(sc2c1ccc(c2)O)c1ccc(c(c1)C(F)(F)C)F
InChI	1/C25H17F3O4S/c1-25(27,28)19-12-15(5-10-20(19)26)24-23(18-9-6-16(29)13-21(18)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H17F3O4S/c1-25(27,28)19-12-15(5-10-20(19)26)24-23(18-9-6-16(29)13-21(18)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
AuxInfo	1/1/N:24,3,4,21,2,5,6,7,1,8,22,9,10,13,12,16,15,11,14,18,19,23,17,20,25,30,31,32,27,26,28,29,33/E:(2,3)(7,8)(27,28)(30,31)/F:24,3,4,21,2,5,6,7,1,8,22,9,10,13,12,16,15,11,14,18,19,23,17,20,25,30,31,32,27,28,26,29,33/E:(2,3)(7,8)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s2d9;s3d4;s9;s6d7;s5d10;s11;s8d14;s10d11;s12d17;s13;w21;s22;;s14s24;d23;s16;s23;s15s17;s18;s25;s25;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s24;s24;s24;s27;s28;/rC:.868,-.4978,0;4.7832,1.3699,0;.9083,-3.2637,0;2.1976,-4.4247,0;;1.5809,-2.5168,0;2.8702,-3.6778,0;5.7884,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.22,-4.2139,0;5.7886,-.3651,0;2.5653,-2.72,0;0,1.0058,0;2.6938,-.3125,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;.5509,-4.9571,0;.8598,-5.9081,0;.1907,-6.6512,0;6.7835,-2.1,0;6.286,-1.2325,0;-.7875,-6.4433,0;-.8675,1.5032,0;.4996,-7.6023,0;3.2345,-1.9769,0;7.2962,.5025,0;5.4186,-1.73,0;7.1535,-.735,0;2.6938,1.3169,0;.8677,-.9978,0;4.5326,1.8025,0;.4191,-3.1605,0;2.3514,-4.9005,0;-.4327,-.2506,0;1.4251,-2.0417,0;3.359,-3.7832,0;6.0371,1.8037,0;4.5327,-.7978,0;.868,2.0138,0;.0618,-4.8531,0;1.3489,-6.0121,0;6.3498,-2.3487,0;7.2173,-1.8512,0;7.0323,-2.5337,0;-1.2998,1.252,0;.1651,-7.9739,0;
Duplicates	CHEMBL5191161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191161.sdf