CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15362 (12418)

Formula C₂₅H₁₇F₃O₄S

MW 470.47

InChIKey SJXNPGGVGZXKKI-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 -217.0958

PM7_Total_Energy_ev -6054.51426

PM7_Electronic_Energy_ev -47110.81249

PM7_Dipole_Debye 2.19479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 434.69

PM7_COSMO_Volue_cubic_ang 516.44

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.1789550651422496

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

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3C(C)(F)F)F)Oc4ccc(cc4)C=CC(=O)O)O

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)Oc1c(sc2c1ccc(c2)O)c1ccc(cc1C(F)(F)C)F

InChI 1/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)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)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)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:24,3,4,21,8,5,6,7,2,1,22,9,10,13,18,16,15,12,11,14,19,23,17,20,25,30,31,32,27,26,28,29,33/E:(2,3)(7,8)(27,28)(30,31)/F:24,3,4,21,8,5,6,7,2,1,22,9,10,13,18,16,15,12,11,14,19,23,17,20,25,30,31,32,27,28,26,29,33/E:(2,3)(7,8)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s2;s3d4;s9d12;s6d7;s5d10;s11;s8d9;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;5.5334,-.3651,0;.9083,-3.2637,0;2.1976,-4.4247,0;;1.5809,-2.5168,0;2.8702,-3.6778,0;6.5386,-.365,0;6.5384,1.37,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;1.22,-4.2139,0;5.5332,1.3699,0;2.5653,-2.72,0;0,1.0058,0;2.6938,-.3125,0;7.0462,.5025,0;1.736,1.0058,0;3.2858,.5023,0;.5509,-4.9571,0;.8598,-5.9081,0;.1907,-6.6512,0;4.5306,3.1005,0;5.0319,2.2352,0;-.7875,-6.4433,0;-.8675,1.5032,0;.4996,-7.6023,0;3.2345,-1.9769,0;8.0462,.5026,0;5.8972,2.7365,0;4.1667,1.7339,0;2.6938,1.3169,0;.8677,-.9978,0;5.2827,-.7977,0;.4191,-3.1605,0;2.3514,-4.9005,0;-.4327,-.2506,0;1.4251,-2.0417,0;3.359,-3.7832,0;6.7873,-.7987,0;6.7871,1.8038,0;.868,2.0138,0;.0618,-4.8531,0;1.3489,-6.0121,0;4.9633,3.3511,0;4.098,2.8498,0;4.28,3.5331,0;-1.2998,1.252,0;.1651,-7.9739,0;

Duplicates DB15362

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.sdf

Formula	C₂₅H₁₇F₃O₄S
MW	470.47
InChIKey	SJXNPGGVGZXKKI-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	-217.0958
PM7_Total_Energy_ev	-6054.51426
PM7_Electronic_Energy_ev	-47110.81249
PM7_Dipole_Debye	2.19479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	434.69
PM7_COSMO_Volue_cubic_ang	516.44
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.1789550651422496
OPENEYE_Name	(~{E})-3-[4-[2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-6-hydroxy-benzothiophen-3-yl]oxyphenyl]prop-2-enoic acid
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3C(C)(F)F)F)Oc4ccc(cc4)C=CC(=O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)Oc1c(sc2c1ccc(c2)O)c1ccc(cc1C(F)(F)C)F
InChI	1/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)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)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)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:24,3,4,21,8,5,6,7,2,1,22,9,10,13,18,16,15,12,11,14,19,23,17,20,25,30,31,32,27,26,28,29,33/E:(2,3)(7,8)(27,28)(30,31)/F:24,3,4,21,8,5,6,7,2,1,22,9,10,13,18,16,15,12,11,14,19,23,17,20,25,30,31,32,27,28,26,29,33/E:(2,3)(7,8)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;d3;s4;d2;;;s1;s2;s3d4;s9d12;s6d7;s5d10;s11;s8d9;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;5.5334,-.3651,0;.9083,-3.2637,0;2.1976,-4.4247,0;;1.5809,-2.5168,0;2.8702,-3.6778,0;6.5386,-.365,0;6.5384,1.37,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;1.22,-4.2139,0;5.5332,1.3699,0;2.5653,-2.72,0;0,1.0058,0;2.6938,-.3125,0;7.0462,.5025,0;1.736,1.0058,0;3.2858,.5023,0;.5509,-4.9571,0;.8598,-5.9081,0;.1907,-6.6512,0;4.5306,3.1005,0;5.0319,2.2352,0;-.7875,-6.4433,0;-.8675,1.5032,0;.4996,-7.6023,0;3.2345,-1.9769,0;8.0462,.5026,0;5.8972,2.7365,0;4.1667,1.7339,0;2.6938,1.3169,0;.8677,-.9978,0;5.2827,-.7977,0;.4191,-3.1605,0;2.3514,-4.9005,0;-.4327,-.2506,0;1.4251,-2.0417,0;3.359,-3.7832,0;6.7873,-.7987,0;6.7871,1.8038,0;.868,2.0138,0;.0618,-4.8531,0;1.3489,-6.0121,0;4.9633,3.3511,0;4.098,2.8498,0;4.28,3.5331,0;-1.2998,1.252,0;.1651,-7.9739,0;
Duplicates	DB15362
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15362.sdf