CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101380_s0 (1458)

Formula C₂₇H₂₆F₂O₄

MW 452.5

InChIKey AWQGJTFYTNIXHW-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 5.97

logP 5.8675

PSA 55.76

MR 122.67

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.06589

PM7_Total_Energy_ev -5779.5743

PM7_Electronic_Energy_ev -49365.71049

PM7_Dipole_Debye 6.61925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 445.59

PM7_COSMO_Volue_cubic_ang 545.75

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.7929052849318263

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

SMILES c1cc(ccc1c2cc(c(c(c2)C(C)C)OCC3CC(CC(=O)O3)O)c4ccc(cc4)F)F

Canonical_SMILES O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1

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

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

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,8,10,9,21,20,26,27,11,12,13,17,18,22,23,15,14,19,16,32,33,30,28,31,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s10s11;s9s12;d10;d14s15;s5d6;s7d8;;s19;;s20s21;s21;;;s23;s15s24s25;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:7.1471,4.1209,0;6.8525,5.8307,0;3.6096,7.0281,0;2.2728,5.9221,0;8.1377,4.2915,0;7.8431,6.0013,0;2.9688,7.8026,0;1.632,6.6965,0;4.8865,5.492,0;5.181,3.7822,0;6.5095,4.8913,0;3.2584,6.0918,0;5.524,4.7215,0;3.8959,5.3213,0;4.1904,3.6115,0;3.5428,4.3802,0;8.4907,5.2326,0;1.9767,7.6407,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;3.2473,1.0283,0;4.5296,1.6247,0;1.4725,3.1448,0;3.5903,1.9677,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;9.4762,5.4024,0;1.3392,8.4112,0;6.9735,3.652,0;6.5321,6.2145,0;4.1027,7.1108,0;2.0993,5.4531,0;8.4564,3.9063,0;8.0146,6.471,0;3.1444,8.2707,0;1.1393,6.6116,0;5.06,5.9609,0;5.5015,3.3984,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.7776,1.1998,0;3.717,.8568,0;3.0759,.5586,0;4.7011,2.0944,0;4.3582,1.155,0;4.9993,1.4532,0;1.9417,2.9719,0;1.0033,3.3177,0;3.1206,2.1391,0;.9521,-1.8113,0;

Duplicates CHEMBL101380_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.sdf

Formula	C₂₇H₂₆F₂O₄
MW	452.5
InChIKey	AWQGJTFYTNIXHW-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	5.97
logP	5.8675
PSA	55.76
MR	122.67
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.06589
PM7_Total_Energy_ev	-5779.5743
PM7_Electronic_Energy_ev	-49365.71049
PM7_Dipole_Debye	6.61925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	445.59
PM7_COSMO_Volue_cubic_ang	545.75
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.7929052849318263
OPENEYE_Name	(4~{R},6~{S})-6-[[2,4-bis(4-fluorophenyl)-6-isopropyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2cc(c(c(c2)C(C)C)OCC3CC(CC(=O)O3)O)c4ccc(cc4)F)F
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
InChI	1/C27H26F2O4/c1-16(2)24-11-19(17-3-7-20(28)8-4-17)12-25(18-5-9-21(29)10-6-18)27(24)32-15-23-13-22(30)14-26(31)33-23/h3-12,16,22-23,30H,13-15H2,1-2H3
InChI_3D	1S/C27H26F2O4/c1-16(2)24-11-19(17-3-7-20(28)8-4-17)12-25(18-5-9-21(29)10-6-18)27(24)32-15-23-13-22(30)14-26(31)33-23/h3-12,16,22-23,30H,13-15H2,1-2H3/t22-,23+/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,8,10,9,21,20,26,27,11,12,13,17,18,22,23,15,14,19,16,32,33,30,28,31,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s10s11;s9s12;d10;d14s15;s5d6;s7d8;;s19;;s20s21;s21;;;s23;s15s24s25;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:7.1471,4.1209,0;6.8525,5.8307,0;3.6096,7.0281,0;2.2728,5.9221,0;8.1377,4.2915,0;7.8431,6.0013,0;2.9688,7.8026,0;1.632,6.6965,0;4.8865,5.492,0;5.181,3.7822,0;6.5095,4.8913,0;3.2584,6.0918,0;5.524,4.7215,0;3.8959,5.3213,0;4.1904,3.6115,0;3.5428,4.3802,0;8.4907,5.2326,0;1.9767,7.6407,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;3.2473,1.0283,0;4.5296,1.6247,0;1.4725,3.1448,0;3.5903,1.9677,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;1.8182,4.0831,0;9.4762,5.4024,0;1.3392,8.4112,0;6.9735,3.652,0;6.5321,6.2145,0;4.1027,7.1108,0;2.0993,5.4531,0;8.4564,3.9063,0;8.0146,6.471,0;3.1444,8.2707,0;1.1393,6.6116,0;5.06,5.9609,0;5.5015,3.3984,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.7776,1.1998,0;3.717,.8568,0;3.0759,.5586,0;4.7011,2.0944,0;4.3582,1.155,0;4.9993,1.4532,0;1.9417,2.9719,0;1.0033,3.3177,0;3.1206,2.1391,0;.9521,-1.8113,0;
Duplicates	CHEMBL101380_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101380_s0.sdf