CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100560_m2_s0 (579)

Formula C₂₂H₂₆FO₅

MW 389.44

InChIKey SWECUWNSOHJHCX-BTISLAAENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.5597

PSA 86.99

MR 105.214

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.5598

PM7_Total_Energy_ev -4998.05061

PM7_Electronic_Energy_ev -39863.39897

PM7_Dipole_Debye 28.44547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.15

PM7_LUMO_Energy_ev 1.66

PM7_COSMO_Area_square_ang 406.08

PM7_COSMO_Volue_cubic_ang 476.29

PM7_Electron_Affinity_ev -1.66

PM7_Ionization_Energy_ev 5.15

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -1.745

PM7_Electronigativity_ev 1.745

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 0.447140234948605

OPENEYE_Name (3~{R},5~{S})-6-[2-[(1~{S})-1-(4-fluorophenyl)ethyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(ccc1C(c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C)C)C)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1[C@H](c1ccc(cc1)F)C)C

InChI 1/C22H27FO5/c1-13-8-14(2)22(28-12-19(25)10-18(24)11-21(26)27)20(9-13)15(3)16-4-6-17(23)7-5-16/h4-9,15,18-19,24-25H,10-12H2,1-3H3,(H,26,27)/p-1/fC22H26FO5/q-1

InChI_3D 1S/C22H27FO5/c1-13-8-14(2)22(28-12-19(25)10-18(24)11-21(26)27)20(9-13)15(3)16-4-6-17(23)7-5-16/h4-9,15,18-19,24-25H,10-12H2,1-3H3,(H,26,27)/t15-,18+,19-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,18,17,19,8,9,20,7,12,21,22,10,13,11,28,25,26,23,24,27/E:(4,5)(6,7)(26,27)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s8;s9;;s13;;;s7s10s16;s17s18;s18s19;s13;d13;s21;s22;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.7551,0;-.872,-3.25,0;;-.8721,-4.2501,0;.8631,-4.2551,0;0,-2.75,0;.872,-3.25,0;0,2.0104,0;7.5774,-5.3948,0;-1.7396,-4.7475,0;2.3734,-5.139,0;1,-1.75,0;6.7128,-4.8922,0;4.9837,-3.8871,0;3.2546,-2.882,0;0,-1.75,0;5.8483,-4.3897,0;4.1192,-3.3846,0;7.5744,-6.3948,0;8.4449,-4.8974,0;6.3508,-3.5251,0;4.6217,-2.52,0;2.3901,-2.3795,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-5.2551,0;-1.3046,-2.9994,0;-1.9883,-4.3138,0;-1.4908,-5.1813,0;-2.1733,-4.9962,0;2.1209,-5.5706,0;2.626,-4.7075,0;2.8049,-5.3916,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;6.9641,-4.46,0;6.4615,-5.3245,0;5.235,-3.4549,0;4.7324,-4.3194,0;3.5059,-2.4498,0;3.0033,-3.3143,0;-.5,-1.75,0;5.597,-4.822,0;3.8679,-3.8169,0;6.8508,-3.5266,0;5.1217,-2.5215,0;

Duplicates CHEMBL100560_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.sdf

Formula	C₂₂H₂₆FO₅
MW	389.44
InChIKey	SWECUWNSOHJHCX-BTISLAAENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.5597
PSA	86.99
MR	105.214
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.5598
PM7_Total_Energy_ev	-4998.05061
PM7_Electronic_Energy_ev	-39863.39897
PM7_Dipole_Debye	28.44547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.15
PM7_LUMO_Energy_ev	1.66
PM7_COSMO_Area_square_ang	406.08
PM7_COSMO_Volue_cubic_ang	476.29
PM7_Electron_Affinity_ev	-1.66
PM7_Ionization_Energy_ev	5.15
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-1.745
PM7_Electronigativity_ev	1.745
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	0.447140234948605
OPENEYE_Name	(3~{R},5~{S})-6-[2-[(1~{S})-1-(4-fluorophenyl)ethyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1C(c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C)C)C)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1[C@H](c1ccc(cc1)F)C)C
InChI	1/C22H27FO5/c1-13-8-14(2)22(28-12-19(25)10-18(24)11-21(26)27)20(9-13)15(3)16-4-6-17(23)7-5-16/h4-9,15,18-19,24-25H,10-12H2,1-3H3,(H,26,27)/p-1/fC22H26FO5/q-1
InChI_3D	1S/C22H27FO5/c1-13-8-14(2)22(28-12-19(25)10-18(24)11-21(26)27)20(9-13)15(3)16-4-6-17(23)7-5-16/h4-9,15,18-19,24-25H,10-12H2,1-3H3,(H,26,27)/t15-,18+,19-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,18,17,19,8,9,20,7,12,21,22,10,13,11,28,25,26,23,24,27/E:(4,5)(6,7)(26,27)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s8;s9;;s13;;;s7s10s16;s17s18;s18s19;s13;d13;s21;s22;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.7551,0;-.872,-3.25,0;;-.8721,-4.2501,0;.8631,-4.2551,0;0,-2.75,0;.872,-3.25,0;0,2.0104,0;7.5774,-5.3948,0;-1.7396,-4.7475,0;2.3734,-5.139,0;1,-1.75,0;6.7128,-4.8922,0;4.9837,-3.8871,0;3.2546,-2.882,0;0,-1.75,0;5.8483,-4.3897,0;4.1192,-3.3846,0;7.5744,-6.3948,0;8.4449,-4.8974,0;6.3508,-3.5251,0;4.6217,-2.52,0;2.3901,-2.3795,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-5.2551,0;-1.3046,-2.9994,0;-1.9883,-4.3138,0;-1.4908,-5.1813,0;-2.1733,-4.9962,0;2.1209,-5.5706,0;2.626,-4.7075,0;2.8049,-5.3916,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;6.9641,-4.46,0;6.4615,-5.3245,0;5.235,-3.4549,0;4.7324,-4.3194,0;3.5059,-2.4498,0;3.0033,-3.3143,0;-.5,-1.75,0;5.597,-4.822,0;3.8679,-3.8169,0;6.8508,-3.5266,0;5.1217,-2.5215,0;
Duplicates	CHEMBL100560_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100560_m2_s0.sdf