CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100165_m2_s0 (180)

Formula C₂₄H₃₀FO₅

MW 417.5

InChIKey GWJDCGLHTDEKGT-UVEUCGHHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 62

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 0

XLogP3 0

XLogP 4.93

logP 4.7049

PSA 86.99

MR 115.618

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.36829

PM7_Total_Energy_ev -5297.93447

PM7_Electronic_Energy_ev -45098.3599

PM7_Dipole_Debye 30.35146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.075

PM7_LUMO_Energy_ev 1.342

PM7_COSMO_Area_square_ang 437.18

PM7_COSMO_Volue_cubic_ang 524.31

PM7_Electron_Affinity_ev -1.342

PM7_Ionization_Energy_ev 5.075

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -1.8665

PM7_Electronigativity_ev 1.8665

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 0.5429051347981924

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

SMILES c1cc(ccc1c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C(C)C)C(C)C)F

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C

InChI 1/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/p-1/fC24H30FO5/q-1

InChI_3D 1S/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/t19-,20+/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,6,5,19,18,20,21,22,7,9,12,23,24,10,8,13,11,30,27,28,25,26,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;;;;;s13;;;s9s14s15;s10s16s17;s18s19;s19s20;s13;d13;s23;s24;s11s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,-1.5,0;.0089,-3.0051,0;;0,-1,0;.8721,-2.5001,0;-.8631,-2.5051,0;-.872,-1.5,0;0,2.0104,0;-7.5774,-3.6448,0;2.237,-2.13,0;2.607,-3.4949,0;-1.8683,-4.2521,0;-3.2365,-3.8941,0;-6.7128,-3.1422,0;-4.9837,-2.1371,0;-3.2546,-1.132,0;1.7396,-2.9975,0;-2.3734,-3.389,0;-5.8483,-2.6397,0;-4.1192,-1.6346,0;-7.5744,-4.6448,0;-8.4449,-3.1474,0;-6.3508,-1.7751,0;-4.6217,-.77,0;-2.3901,-.6295,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,-1.2494,0;.0111,-3.5051,0;2.6707,-2.3787,0;1.8032,-1.8813,0;2.4857,-1.6963,0;2.3583,-3.9287,0;2.8558,-3.0612,0;3.0408,-3.7437,0;-1.4368,-3.9995,0;-1.6158,-4.6836,0;-2.2998,-4.5046,0;-2.9839,-4.3257,0;-3.489,-3.4626,0;-3.668,-4.1467,0;-6.9641,-2.71,0;-6.4615,-3.5745,0;-5.235,-1.7049,0;-4.7324,-2.5694,0;-3.5059,-.6998,0;-3.0033,-1.5643,0;1.4908,-3.4313,0;-2.626,-2.9575,0;-5.597,-3.072,0;-3.8679,-2.0669,0;-6.8508,-1.7766,0;-5.1217,-.7715,0;

Duplicates CHEMBL100165_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.sdf

Formula	C₂₄H₃₀FO₅
MW	417.5
InChIKey	GWJDCGLHTDEKGT-UVEUCGHHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	62
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	0
XLogP3	0
XLogP	4.93
logP	4.7049
PSA	86.99
MR	115.618
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.36829
PM7_Total_Energy_ev	-5297.93447
PM7_Electronic_Energy_ev	-45098.3599
PM7_Dipole_Debye	30.35146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.075
PM7_LUMO_Energy_ev	1.342
PM7_COSMO_Area_square_ang	437.18
PM7_COSMO_Volue_cubic_ang	524.31
PM7_Electron_Affinity_ev	-1.342
PM7_Ionization_Energy_ev	5.075
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-1.8665
PM7_Electronigativity_ev	1.8665
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	0.5429051347981924
OPENEYE_Name	(3~{R},5~{S})-6-[2-(4-fluorophenyl)-4,6-diisopropyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C(C)C)C(C)C)F
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C
InChI	1/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/p-1/fC24H30FO5/q-1
InChI_3D	1S/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/t19-,20+/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,6,5,19,18,20,21,22,7,9,12,23,24,10,8,13,11,30,27,28,25,26,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;s5d6;s6;s8d10;s3d4;;;;;;s13;;;s9s14s15;s10s16s17;s18s19;s19s20;s13;d13;s23;s24;s11s20;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,-1.5,0;.0089,-3.0051,0;;0,-1,0;.8721,-2.5001,0;-.8631,-2.5051,0;-.872,-1.5,0;0,2.0104,0;-7.5774,-3.6448,0;2.237,-2.13,0;2.607,-3.4949,0;-1.8683,-4.2521,0;-3.2365,-3.8941,0;-6.7128,-3.1422,0;-4.9837,-2.1371,0;-3.2546,-1.132,0;1.7396,-2.9975,0;-2.3734,-3.389,0;-5.8483,-2.6397,0;-4.1192,-1.6346,0;-7.5744,-4.6448,0;-8.4449,-3.1474,0;-6.3508,-1.7751,0;-4.6217,-.77,0;-2.3901,-.6295,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,-1.2494,0;.0111,-3.5051,0;2.6707,-2.3787,0;1.8032,-1.8813,0;2.4857,-1.6963,0;2.3583,-3.9287,0;2.8558,-3.0612,0;3.0408,-3.7437,0;-1.4368,-3.9995,0;-1.6158,-4.6836,0;-2.2998,-4.5046,0;-2.9839,-4.3257,0;-3.489,-3.4626,0;-3.668,-4.1467,0;-6.9641,-2.71,0;-6.4615,-3.5745,0;-5.235,-1.7049,0;-4.7324,-2.5694,0;-3.5059,-.6998,0;-3.0033,-1.5643,0;1.4908,-3.4313,0;-2.626,-2.9575,0;-5.597,-3.072,0;-3.8679,-2.0669,0;-6.8508,-1.7766,0;-5.1217,-.7715,0;
Duplicates	CHEMBL100165_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100165_m2_s0.sdf