CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100127_s0 (133)

Formula C₂₅H₃₁FO₄

MW 414.52

InChIKey CGGPCFNVLQHVMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

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 5.54

logP 5.3589

PSA 55.76

MR 116.546

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.73038

PM7_Total_Energy_ev -5136.49538

PM7_Electronic_Energy_ev -45798.92633

PM7_Dipole_Debye 6.76885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 425.39

PM7_COSMO_Volue_cubic_ang 529.68

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.419152436260623

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

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

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

InChI 1/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3

InChI_3D 1S/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3/t19-,20+/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,6,5,15,14,23,24,7,9,12,16,17,10,8,13,11,25,30,28,26,29,27/E:(1,2)(3,4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;s13;;s14s15;s15;;;;;;s17;s10s18s19;s9s20s21s22;d13;s13s17;s16;s11s23;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;/rC:4.9784,1.068,0;3.2694,.7684,0;5.152,.0779,0;3.443,-.2217,0;4.6379,3.0363,0;3.5279,4.3697,0;4.038,1.4082,0;3.8653,2.3932,0;4.4652,4.0213,0;2.7553,3.7266,0;2.9201,2.7351,0;4.3852,-.572,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4635,5.2738,0;.1777,4.685,0;6.45,4.3723,0;5.1705,5.9095,0;6.5788,5.7807,0;1.2132,2.441,0;1.115,4.3365,0;5.8102,5.1409,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;2.1516,2.0953,0;4.5578,-1.557,0;5.3612,1.3895,0;2.8,.9405,0;5.6221,-.0922,0;3.0587,-.5416,0;5.1073,2.8641,0;3.4437,4.8626,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;.9948,5.448,0;1.6377,5.7425,0;1.9322,5.0996,0;.3519,5.1536,0;-.291,4.8592,0;.0035,4.2163,0;6.0657,4.0524,0;6.8343,4.6922,0;6.7699,3.988,0;5.5548,6.2293,0;4.8506,6.2937,0;4.7862,5.5896,0;6.8987,5.3964,0;6.2589,6.1649,0;6.9631,6.1005,0;1.3861,2.9102,0;.744,2.6139,0;.9408,3.8678,0;.9521,-1.8113,0;

Duplicates CHEMBL100127_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.sdf

Formula	C₂₅H₃₁FO₄
MW	414.52
InChIKey	CGGPCFNVLQHVMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
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	5.54
logP	5.3589
PSA	55.76
MR	116.546
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.73038
PM7_Total_Energy_ev	-5136.49538
PM7_Electronic_Energy_ev	-45798.92633
PM7_Dipole_Debye	6.76885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	425.39
PM7_COSMO_Volue_cubic_ang	529.68
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.419152436260623
OPENEYE_Name	(4~{R},6~{S})-6-[[4-~{tert}-butyl-2-(4-fluorophenyl)-6-isopropyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1c2cc(cc(c2OCC3CC(CC(=O)O3)O)C(C)C)C(C)(C)C)F
Canonical_SMILES	O[C@@H]1C[C@@H](COc2c(cc(cc2c2ccc(cc2)F)C(C)(C)C)C(C)C)OC(=O)C1
InChI	1/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3
InChI_3D	1S/C25H31FO4/c1-15(2)21-10-17(25(3,4)5)11-22(16-6-8-18(26)9-7-16)24(21)29-14-20-12-19(27)13-23(28)30-20/h6-11,15,19-20,27H,12-14H2,1-5H3/t19-,20+/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,6,5,15,14,23,24,7,9,12,16,17,10,8,13,11,25,30,28,26,29,27/E:(1,2)(3,4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;s13;;s14s15;s15;;;;;;s17;s10s18s19;s9s20s21s22;d13;s13s17;s16;s11s23;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s28;/rC:4.9784,1.068,0;3.2694,.7684,0;5.152,.0779,0;3.443,-.2217,0;4.6379,3.0363,0;3.5279,4.3697,0;4.038,1.4082,0;3.8653,2.3932,0;4.4652,4.0213,0;2.7553,3.7266,0;2.9201,2.7351,0;4.3852,-.572,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.4635,5.2738,0;.1777,4.685,0;6.45,4.3723,0;5.1705,5.9095,0;6.5788,5.7807,0;1.2132,2.441,0;1.115,4.3365,0;5.8102,5.1409,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;2.1516,2.0953,0;4.5578,-1.557,0;5.3612,1.3895,0;2.8,.9405,0;5.6221,-.0922,0;3.0587,-.5416,0;5.1073,2.8641,0;3.4437,4.8626,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;.9948,5.448,0;1.6377,5.7425,0;1.9322,5.0996,0;.3519,5.1536,0;-.291,4.8592,0;.0035,4.2163,0;6.0657,4.0524,0;6.8343,4.6922,0;6.7699,3.988,0;5.5548,6.2293,0;4.8506,6.2937,0;4.7862,5.5896,0;6.8987,5.3964,0;6.2589,6.1649,0;6.9631,6.1005,0;1.3861,2.9102,0;.744,2.6139,0;.9408,3.8678,0;.9521,-1.8113,0;
Duplicates	CHEMBL100127_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100127_s0.sdf