CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100667_s0 (712)

Formula C₂₇H₂₆F₂O₄

MW 452.5

InChIKey MUGWZFCJDFFZQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

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 5.43

logP 5.2071

PSA 55.76

MR 121.09

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.13871

PM7_Total_Energy_ev -5779.47318

PM7_Electronic_Energy_ev -51315.87849

PM7_Dipole_Debye 6.5873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 424.72

PM7_COSMO_Volue_cubic_ang 545.26

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 9.21

PM7_Global_Hardness_ev 4.605

PM7_Global_Softness_ev 0.21715526601520088

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.15125

PM7_Electrophilicity_ev 2.3628908794788273

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC4CC(CC(=O)O4)O)C)C)F

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(c2ccc(cc2)F)c2ccc(cc2)F)C)OC(=O)C1

InChI 1/C27H26F2O4/c1-16-11-17(2)27(32-15-23-13-22(30)14-25(31)33-23)24(12-16)26(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-12,22-23,26,30H,13-15H2,1-2H3

InChI_3D 1S/C27H26F2O4/c1-16-11-17(2)27(32-15-23-13-22(30)14-25(31)33-23)24(12-16)26(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-12,22-23,26,30H,13-15H2,1-2H3/t22-,23+/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,21,20,26,13,14,11,12,17,18,22,23,15,19,27,16,32,33,30,28,31,29/E:(3,4,5,6)(7,8,9,10)(18,19)(20,21)(28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s10;s9;d10;d14s15;s5d6;s7d8;;s19;;s20s21;s21;s13;s14;s23;s11s12s15;d19;s19s23;s22;s16s26;s17;s18;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:4.3257,7.3067,0;3.2197,8.6434,0;1.2767,8.8269,0;-.06,7.7209,0;5.1002,7.9475,0;3.9941,9.2843,0;.6359,9.6014,0;-.7008,8.4953,0;4.4419,3.6548,0;4.1474,5.3647,0;3.3894,7.6579,0;.9255,7.8906,0;4.7849,4.5942,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;4.9383,8.9395,0;-.3561,9.4395,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;5.7704,4.764,0;2.8512,1.8403,0;1.4725,3.1448,0;2.0411,6.5423,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.7088,9.577,0;-.9936,10.21,0;4.4085,6.8136,0;2.7508,8.817,0;1.7698,8.9096,0;-.2336,7.2519,0;5.5683,7.7719,0;3.9093,9.777,0;.8115,10.0695,0;-1.1936,8.4104,0;4.7624,3.271,0;4.3209,5.8336,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;5.6855,5.2567,0;5.8553,4.2712,0;6.2631,4.8489,0;2.3815,2.0118,0;3.3208,1.6688,0;2.6797,1.3706,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6559,6.2235,0;.9521,-1.8113,0;

Duplicates CHEMBL100667_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.sdf

Formula	C₂₇H₂₆F₂O₄
MW	452.5
InChIKey	MUGWZFCJDFFZQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
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	5.43
logP	5.2071
PSA	55.76
MR	121.09
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.13871
PM7_Total_Energy_ev	-5779.47318
PM7_Electronic_Energy_ev	-51315.87849
PM7_Dipole_Debye	6.5873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	424.72
PM7_COSMO_Volue_cubic_ang	545.26
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	9.21
PM7_Global_Hardness_ev	4.605
PM7_Global_Softness_ev	0.21715526601520088
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.15125
PM7_Electrophilicity_ev	2.3628908794788273
OPENEYE_Name	(4~{R},6~{S})-6-[[2-[bis(4-fluorophenyl)methyl]-4,6-dimethyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1C(c2ccc(cc2)F)c3cc(cc(c3OCC4CC(CC(=O)O4)O)C)C)F
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(c2ccc(cc2)F)c2ccc(cc2)F)C)OC(=O)C1
InChI	1/C27H26F2O4/c1-16-11-17(2)27(32-15-23-13-22(30)14-25(31)33-23)24(12-16)26(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-12,22-23,26,30H,13-15H2,1-2H3
InChI_3D	1S/C27H26F2O4/c1-16-11-17(2)27(32-15-23-13-22(30)14-25(31)33-23)24(12-16)26(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h3-12,22-23,26,30H,13-15H2,1-2H3/t22-,23+/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,9,10,21,20,26,13,14,11,12,17,18,22,23,15,19,27,16,32,33,30,28,31,29/E:(3,4,5,6)(7,8,9,10)(18,19)(20,21)(28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s10;s9;d10;d14s15;s5d6;s7d8;;s19;;s20s21;s21;s13;s14;s23;s11s12s15;d19;s19s23;s22;s16s26;s17;s18;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:4.3257,7.3067,0;3.2197,8.6434,0;1.2767,8.8269,0;-.06,7.7209,0;5.1002,7.9475,0;3.9941,9.2843,0;.6359,9.6014,0;-.7008,8.4953,0;4.4419,3.6548,0;4.1474,5.3647,0;3.3894,7.6579,0;.9255,7.8906,0;4.7849,4.5942,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;4.9383,8.9395,0;-.3561,9.4395,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;5.7704,4.764,0;2.8512,1.8403,0;1.4725,3.1448,0;2.0411,6.5423,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;5.7088,9.577,0;-.9936,10.21,0;4.4085,6.8136,0;2.7508,8.817,0;1.7698,8.9096,0;-.2336,7.2519,0;5.5683,7.7719,0;3.9093,9.777,0;.8115,10.0695,0;-1.1936,8.4104,0;4.7624,3.271,0;4.3209,5.8336,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;5.6855,5.2567,0;5.8553,4.2712,0;6.2631,4.8489,0;2.3815,2.0118,0;3.3208,1.6688,0;2.6797,1.3706,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6559,6.2235,0;.9521,-1.8113,0;
Duplicates	CHEMBL100667_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100667_s0.sdf