CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100884_m2_s0 (927)

Formula C₂₆H₃₁ClFO₆

MW 493.98

InChIKey SGKRQHZSMMVREF-SSEVWBSHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.1137

PSA 96.22

MR 128.705

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.77723

PM7_Total_Energy_ev -6118.95643

PM7_Electronic_Energy_ev -54469.50168

PM7_Dipole_Debye 23.25916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.327

PM7_LUMO_Energy_ev 1.369

PM7_COSMO_Area_square_ang 480.89

PM7_COSMO_Volue_cubic_ang 593.76

PM7_Electron_Affinity_ev -1.369

PM7_Ionization_Energy_ev 5.327

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -1.979

PM7_Electronigativity_ev 1.979

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 0.5848926224611708

OPENEYE_Name (3~{R},5~{S})-6-[4-chloro-2-cyclopentyl-6-[3-(4-fluorophenoxy)propyl]phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(ccc1OCCCc2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C3CCCC3)Cl)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(CCCOc2ccc(cc2)F)cc(cc1C1CCCC1)Cl

InChI 1/C26H32ClFO6/c27-19-12-18(6-3-11-33-23-9-7-20(28)8-10-23)26(24(13-19)17-4-1-2-5-17)34-16-22(30)14-21(29)15-25(31)32/h7-10,12-13,17,21-22,29-30H,1-6,11,14-16H2,(H,31,32)/p-1/fC26H31ClFO6/q-1

InChI_3D 1S/C26H32ClFO6/c27-19-12-18(6-3-11-33-23-9-7-20(28)8-10-23)26(24(13-19)17-4-1-2-5-17)34-16-22(30)14-21(29)15-25(31)32/h7-10,12-13,17,21-22,29-30H,1-6,11,14-16H2,(H,31,32)/t21-,22+/m1/s1

AuxInfo 1/1/N:14,15,21,16,17,19,3,4,1,2,23,6,5,22,20,24,18,8,12,11,25,26,9,7,13,10,34,33,29,30,27,28,31,32/E:(1,2)(4,5)(7,8)(9,10)(31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s7d8;s3d4;s5d6;;;s14;s14;s15;s7s16s17;s8;s13;s19;;s21;;s20s22;s22s24;s13;d13;s25;s26;s9s23;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2007,-4.0025,0;4.3354,-2.4987,0;4.3294,-4.5038,0;3.4641,-3,0;;3.4656,-4,0;0,2.0104,0;5.2081,-2.9974,0;-.7728,-8.324,0;5.7231,-7.0664,0;4.9779,-7.7357,0;5.319,-6.1501,0;4.1096,-7.2307,0;4.3243,-6.2538,0;2.5981,-2.5,0;-.2715,-7.4587,0;1.7321,-2,0;.731,-5.7281,0;.866,-1.5,0;1.7335,-3.9975,0;.2297,-6.5934,0;1.2322,-4.8628,0;-1.7728,-8.3226,0;-.274,-9.1908,0;1.095,-7.0947,0;2.0975,-5.3641,0;0,-1,0;2.5988,-4.4988,0;0,3.0104,0;6.0748,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6326,-4.2544,0;4.3346,-1.9987,0;6.0161,-7.4715,0;6.1568,-6.8176,0;4.683,-8.1395,0;5.3488,-8.071,0;5.7949,-5.9969,0;5.2159,-5.6609,0;3.6349,-7.0735,0;3.9042,-7.6866,0;3.8273,-6.1991,0;2.3481,-2.933,0;2.8481,-2.067,0;.1611,-7.7093,0;-.7042,-7.2081,0;1.4821,-2.433,0;1.9821,-1.567,0;1.1636,-5.9787,0;.2983,-5.4775,0;.616,-1.933,0;1.116,-1.067,0;1.9841,-3.5649,0;1.3009,-3.7469,0;-.2029,-6.3428,0;.7996,-4.6122,0;1.0943,-7.5947,0;2.0968,-5.8641,0;

Duplicates CHEMBL100884_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.sdf

Formula	C₂₆H₃₁ClFO₆
MW	493.98
InChIKey	SGKRQHZSMMVREF-SSEVWBSHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.1137
PSA	96.22
MR	128.705
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.77723
PM7_Total_Energy_ev	-6118.95643
PM7_Electronic_Energy_ev	-54469.50168
PM7_Dipole_Debye	23.25916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.327
PM7_LUMO_Energy_ev	1.369
PM7_COSMO_Area_square_ang	480.89
PM7_COSMO_Volue_cubic_ang	593.76
PM7_Electron_Affinity_ev	-1.369
PM7_Ionization_Energy_ev	5.327
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-1.979
PM7_Electronigativity_ev	1.979
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	0.5848926224611708
OPENEYE_Name	(3~{R},5~{S})-6-[4-chloro-2-cyclopentyl-6-[3-(4-fluorophenoxy)propyl]phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1OCCCc2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C3CCCC3)Cl)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(CCCOc2ccc(cc2)F)cc(cc1C1CCCC1)Cl
InChI	1/C26H32ClFO6/c27-19-12-18(6-3-11-33-23-9-7-20(28)8-10-23)26(24(13-19)17-4-1-2-5-17)34-16-22(30)14-21(29)15-25(31)32/h7-10,12-13,17,21-22,29-30H,1-6,11,14-16H2,(H,31,32)/p-1/fC26H31ClFO6/q-1
InChI_3D	1S/C26H32ClFO6/c27-19-12-18(6-3-11-33-23-9-7-20(28)8-10-23)26(24(13-19)17-4-1-2-5-17)34-16-22(30)14-21(29)15-25(31)32/h7-10,12-13,17,21-22,29-30H,1-6,11,14-16H2,(H,31,32)/t21-,22+/m1/s1
AuxInfo	1/1/N:14,15,21,16,17,19,3,4,1,2,23,6,5,22,20,24,18,8,12,11,25,26,9,7,13,10,34,33,29,30,27,28,31,32/E:(1,2)(4,5)(7,8)(9,10)(31,32)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s7d8;s3d4;s5d6;;;s14;s14;s15;s7s16s17;s8;s13;s19;;s21;;s20s22;s22s24;s13;d13;s25;s26;s9s23;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2007,-4.0025,0;4.3354,-2.4987,0;4.3294,-4.5038,0;3.4641,-3,0;;3.4656,-4,0;0,2.0104,0;5.2081,-2.9974,0;-.7728,-8.324,0;5.7231,-7.0664,0;4.9779,-7.7357,0;5.319,-6.1501,0;4.1096,-7.2307,0;4.3243,-6.2538,0;2.5981,-2.5,0;-.2715,-7.4587,0;1.7321,-2,0;.731,-5.7281,0;.866,-1.5,0;1.7335,-3.9975,0;.2297,-6.5934,0;1.2322,-4.8628,0;-1.7728,-8.3226,0;-.274,-9.1908,0;1.095,-7.0947,0;2.0975,-5.3641,0;0,-1,0;2.5988,-4.4988,0;0,3.0104,0;6.0748,-2.4986,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6326,-4.2544,0;4.3346,-1.9987,0;6.0161,-7.4715,0;6.1568,-6.8176,0;4.683,-8.1395,0;5.3488,-8.071,0;5.7949,-5.9969,0;5.2159,-5.6609,0;3.6349,-7.0735,0;3.9042,-7.6866,0;3.8273,-6.1991,0;2.3481,-2.933,0;2.8481,-2.067,0;.1611,-7.7093,0;-.7042,-7.2081,0;1.4821,-2.433,0;1.9821,-1.567,0;1.1636,-5.9787,0;.2983,-5.4775,0;.616,-1.933,0;1.116,-1.067,0;1.9841,-3.5649,0;1.3009,-3.7469,0;-.2029,-6.3428,0;.7996,-4.6122,0;1.0943,-7.5947,0;2.0968,-5.8641,0;
Duplicates	CHEMBL100884_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100884_m2_s0.sdf