CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103712_m2_s0 (3823)

Formula C₂₈H₂₈ClF₂O₅

MW 517.98

InChIKey KIFDBWNUTUGZID-QSNPLZMVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

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 2

XLogP3 0

XLogP 6.22

logP 5.689

PSA 86.99

MR 134.828

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.04758

PM7_Total_Energy_ev -6494.65407

PM7_Electronic_Energy_ev -60384.77188

PM7_Dipole_Debye 16.81098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.488

PM7_LUMO_Energy_ev 1.558

PM7_COSMO_Area_square_ang 474.62

PM7_COSMO_Volue_cubic_ang 606.02

PM7_Electron_Affinity_ev -1.558

PM7_Ionization_Energy_ev 5.488

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -1.965

PM7_Electronigativity_ev 1.965

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 0.5480024127164349

OPENEYE_Name (3~{R},5~{S})-6-[2-[bis(4-fluoro-3-methyl-phenyl)methyl]-6-chloro-4-methyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(c(cc1C(c2ccc(c(c2)C)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)C)C)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)C

InChI 1/C28H29ClF2O5/c1-15-8-22(28(23(29)9-15)36-14-21(33)12-20(32)13-26(34)35)27(18-4-6-24(30)16(2)10-18)19-5-7-25(31)17(3)11-19/h4-11,20-21,27,32-33H,12-14H2,1-3H3,(H,34,35)/p-1/fC28H28ClF2O5/q-1

InChI_3D 1S/C28H29ClF2O5/c1-15-8-22(28(23(29)9-15)36-14-21(33)12-20(32)13-26(34)35)27(18-4-6-24(30)16(2)10-18)19-5-7-25(31)17(3)11-19/h4-11,20-21,27,32-33H,12-14H2,1-3H3,(H,34,35)/t20-,21+/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,7,8,5,6,24,23,25,11,13,14,9,10,27,28,12,18,16,17,19,26,15,36,34,35,31,32,29,30,33/E:(2,3)(4,5)(6,7)(10,11)(16,17)(18,19)(24,25)(30,31)(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;d7s8;s7;s5;s6;d12;s3d13;s4d14;d8s15;;s11;s13;s14;s19;;;s9s10s12;s23s24;s24s25;s19;d19;s27;s28;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;-2.2475,-2.6175,0;-.8675,1.5027,0;-3.2527,-2.6175,0;.8675,.4975,0;-2.2475,-.8825,0;-.8653,-4.0013,0;.0001,-5.5052,0;;-1.75,-1.75,0;-.8697,-5.0013,0;0,-3.5,0;.8675,1.5027,0;-3.2527,-.8825,0;.8698,-4.0039,0;0,2.0104,0;-3.7604,-1.75,0;.8743,-5.009,0;6.9357,-6.4948,0;-1.7372,-5.4988,0;1.735,2.0001,0;-3.7501,-.015,0;6.0689,-5.9961,0;4.3354,-4.9987,0;2.6018,-4.0013,0;0,-1.75,0;5.2022,-5.4974,0;3.4686,-4.5,0;6.9372,-7.4948,0;7.801,-5.9935,0;5.7009,-4.6306,0;3.9673,-3.6332,0;1.7351,-3.5026,0;0,3.0104,0;-4.7604,-1.75,0;1.7396,-5.5103,0;-1.3001,.2469,0;-1.9969,-3.0501,0;-1.3012,1.7514,0;-3.5014,-3.0512,0;1.3001,.2469,0;-1.9969,-.4499,0;-1.298,-3.7506,0;-.0021,-6.0052,0;-1.9859,-5.065,0;-1.4884,-5.9325,0;-2.1709,-5.7475,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.1839,-.2637,0;-3.3164,.2337,0;-3.9989,.4187,0;6.3183,-5.5627,0;5.8196,-6.4295,0;4.5847,-4.5653,0;4.086,-5.4321,0;2.8512,-3.5679,0;2.3525,-4.4347,0;.5,-1.75,0;4.9528,-5.9308,0;3.2193,-4.9334,0;6.2009,-4.6298,0;4.4673,-3.6324,0;

Duplicates CHEMBL103712_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.sdf

Formula	C₂₈H₂₈ClF₂O₅
MW	517.98
InChIKey	KIFDBWNUTUGZID-QSNPLZMVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
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	2
XLogP3	0
XLogP	6.22
logP	5.689
PSA	86.99
MR	134.828
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.04758
PM7_Total_Energy_ev	-6494.65407
PM7_Electronic_Energy_ev	-60384.77188
PM7_Dipole_Debye	16.81098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.488
PM7_LUMO_Energy_ev	1.558
PM7_COSMO_Area_square_ang	474.62
PM7_COSMO_Volue_cubic_ang	606.02
PM7_Electron_Affinity_ev	-1.558
PM7_Ionization_Energy_ev	5.488
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-1.965
PM7_Electronigativity_ev	1.965
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	0.5480024127164349
OPENEYE_Name	(3~{R},5~{S})-6-[2-[bis(4-fluoro-3-methyl-phenyl)methyl]-6-chloro-4-methyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(c(cc1C(c2ccc(c(c2)C)F)c3cc(cc(c3OCC(CC(CC(=O)[O-])O)O)Cl)C)C)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1C(c1ccc(c(c1)C)F)c1ccc(c(c1)C)F)C
InChI	1/C28H29ClF2O5/c1-15-8-22(28(23(29)9-15)36-14-21(33)12-20(32)13-26(34)35)27(18-4-6-24(30)16(2)10-18)19-5-7-25(31)17(3)11-19/h4-11,20-21,27,32-33H,12-14H2,1-3H3,(H,34,35)/p-1/fC28H28ClF2O5/q-1
InChI_3D	1S/C28H29ClF2O5/c1-15-8-22(28(23(29)9-15)36-14-21(33)12-20(32)13-26(34)35)27(18-4-6-24(30)16(2)10-18)19-5-7-25(31)17(3)11-19/h4-11,20-21,27,32-33H,12-14H2,1-3H3,(H,34,35)/t20-,21+/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,7,8,5,6,24,23,25,11,13,14,9,10,27,28,12,18,16,17,19,26,15,36,34,35,31,32,29,30,33/E:(2,3)(4,5)(6,7)(10,11)(16,17)(18,19)(24,25)(30,31)(34,35)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s2d6;d7s8;s7;s5;s6;d12;s3d13;s4d14;d8s15;;s11;s13;s14;s19;;;s9s10s12;s23s24;s24s25;s19;d19;s27;s28;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;-2.2475,-2.6175,0;-.8675,1.5027,0;-3.2527,-2.6175,0;.8675,.4975,0;-2.2475,-.8825,0;-.8653,-4.0013,0;.0001,-5.5052,0;;-1.75,-1.75,0;-.8697,-5.0013,0;0,-3.5,0;.8675,1.5027,0;-3.2527,-.8825,0;.8698,-4.0039,0;0,2.0104,0;-3.7604,-1.75,0;.8743,-5.009,0;6.9357,-6.4948,0;-1.7372,-5.4988,0;1.735,2.0001,0;-3.7501,-.015,0;6.0689,-5.9961,0;4.3354,-4.9987,0;2.6018,-4.0013,0;0,-1.75,0;5.2022,-5.4974,0;3.4686,-4.5,0;6.9372,-7.4948,0;7.801,-5.9935,0;5.7009,-4.6306,0;3.9673,-3.6332,0;1.7351,-3.5026,0;0,3.0104,0;-4.7604,-1.75,0;1.7396,-5.5103,0;-1.3001,.2469,0;-1.9969,-3.0501,0;-1.3012,1.7514,0;-3.5014,-3.0512,0;1.3001,.2469,0;-1.9969,-.4499,0;-1.298,-3.7506,0;-.0021,-6.0052,0;-1.9859,-5.065,0;-1.4884,-5.9325,0;-2.1709,-5.7475,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.1839,-.2637,0;-3.3164,.2337,0;-3.9989,.4187,0;6.3183,-5.5627,0;5.8196,-6.4295,0;4.5847,-4.5653,0;4.086,-5.4321,0;2.8512,-3.5679,0;2.3525,-4.4347,0;.5,-1.75,0;4.9528,-5.9308,0;3.2193,-4.9334,0;6.2009,-4.6298,0;4.4673,-3.6324,0;
Duplicates	CHEMBL103712_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103712_m2_s0.sdf