CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100690_s0 (732)

Formula C₂₇H₂₆F₂O₄S

MW 484.56

InChIKey FTDIKPNJJUJGEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.3517

PSA 81.06

MR 127.799

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.00485

PM7_Total_Energy_ev -5956.38994

PM7_Electronic_Energy_ev -51830.44813

PM7_Dipole_Debye 6.53352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 459.44

PM7_COSMO_Volue_cubic_ang 583.18

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.762595701414091

OPENEYE_Name (4~{R},6~{S})-6-[[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1c2cc(cc(c2OCC3CC(CC(=O)O3)O)C(C)C)Sc4ccc(cc4)F)F

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)Sc2ccc(cc2)F)C(C)C)OC(=O)C1

InChI 1/C27H26F2O4S/c1-16(2)24-13-23(34-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)32-15-21-11-20(30)12-26(31)33-21/h3-10,13-14,16,20-21,30H,11-12,15H2,1-2H3

InChI_3D 1S/C27H26F2O4S/c1-16(2)24-13-23(34-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)32-15-21-11-20(30)12-26(31)33-21/h3-10,13-14,16,20-21,30H,11-12,15H2,1-2H3/t20-,21+/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,21,20,10,9,26,27,11,15,16,22,23,17,18,13,12,19,14,32,33,30,28,31,29,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;s19;;s20s21;s21;;;s23;s13s24s25;d19;s19s23;s22;s14s26;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;/rC:1.2618,5.0821,0;2.5936,6.194,0;.6175,5.8537,0;1.9494,6.9657,0;6.9319,.9975,0;8.2653,2.1075,0;6.2888,1.77,0;7.6222,2.88,0;3.878,4.6592,0;4.1726,2.9494,0;2.2465,5.2562,0;2.8874,4.4885,0;3.182,2.7787,0;2.5444,3.5492,0;.9581,6.7994,0;7.9169,1.1701,0;6.6307,2.7152,0;4.5256,3.8905,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.4878,.903,0;3.7727,1.4938,0;1.2132,2.441,0;2.8349,1.8409,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.5589,3.3794,0;.3172,7.5671,0;8.5567,.4015,0;5.5111,4.0602,0;1.0903,4.6124,0;3.0864,6.2789,0;.1252,5.7667,0;2.123,7.4346,0;6.7597,.5281,0;8.7582,2.1916,0;5.7963,1.6837,0;7.7965,3.3487,0;4.0495,5.1289,0;4.4913,2.5641,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.0189,1.0766,0;2.9567,.7295,0;2.3143,.4341,0;3.9463,1.9627,0;4.2416,1.3203,0;3.5992,1.0249,0;.744,2.6139,0;1.6824,2.2682,0;2.366,2.0144,0;.9521,-1.8113,0;

Duplicates CHEMBL100690_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.sdf

Formula	C₂₇H₂₆F₂O₄S
MW	484.56
InChIKey	FTDIKPNJJUJGEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.3517
PSA	81.06
MR	127.799
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.00485
PM7_Total_Energy_ev	-5956.38994
PM7_Electronic_Energy_ev	-51830.44813
PM7_Dipole_Debye	6.53352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	459.44
PM7_COSMO_Volue_cubic_ang	583.18
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.762595701414091
OPENEYE_Name	(4~{R},6~{S})-6-[[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2cc(cc(c2OCC3CC(CC(=O)O3)O)C(C)C)Sc4ccc(cc4)F)F
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)Sc2ccc(cc2)F)C(C)C)OC(=O)C1
InChI	1/C27H26F2O4S/c1-16(2)24-13-23(34-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)32-15-21-11-20(30)12-26(31)33-21/h3-10,13-14,16,20-21,30H,11-12,15H2,1-2H3
InChI_3D	1S/C27H26F2O4S/c1-16(2)24-13-23(34-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)32-15-21-11-20(30)12-26(31)33-21/h3-10,13-14,16,20-21,30H,11-12,15H2,1-2H3/t20-,21+/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,21,20,10,9,26,27,11,15,16,22,23,17,18,13,12,19,14,32,33,30,28,31,29,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;s19;;s20s21;s21;;;s23;s13s24s25;d19;s19s23;s22;s14s26;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s30;/rC:1.2618,5.0821,0;2.5936,6.194,0;.6175,5.8537,0;1.9494,6.9657,0;6.9319,.9975,0;8.2653,2.1075,0;6.2888,1.77,0;7.6222,2.88,0;3.878,4.6592,0;4.1726,2.9494,0;2.2465,5.2562,0;2.8874,4.4885,0;3.182,2.7787,0;2.5444,3.5492,0;.9581,6.7994,0;7.9169,1.1701,0;6.6307,2.7152,0;4.5256,3.8905,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;2.4878,.903,0;3.7727,1.4938,0;1.2132,2.441,0;2.8349,1.8409,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.5589,3.3794,0;.3172,7.5671,0;8.5567,.4015,0;5.5111,4.0602,0;1.0903,4.6124,0;3.0864,6.2789,0;.1252,5.7667,0;2.123,7.4346,0;6.7597,.5281,0;8.7582,2.1916,0;5.7963,1.6837,0;7.7965,3.3487,0;4.0495,5.1289,0;4.4913,2.5641,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.0189,1.0766,0;2.9567,.7295,0;2.3143,.4341,0;3.9463,1.9627,0;4.2416,1.3203,0;3.5992,1.0249,0;.744,2.6139,0;1.6824,2.2682,0;2.366,2.0144,0;.9521,-1.8113,0;
Duplicates	CHEMBL100690_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100690_s0.sdf