CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101497_m2_s0 (1586)

Formula C₂₄H₂₅FNO₅

MW 426.47

InChIKey WFJBUGLKYOMEIA-ZVJQJPNVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 4.1297

PSA 99.88

MR 116.339

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.53072

PM7_Total_Energy_ev -5415.37021

PM7_Electronic_Energy_ev -45918.13242

PM7_Dipole_Debye 24.67594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.065

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 419.62

PM7_COSMO_Volue_cubic_ang 513.61

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 5.065

PM7_Energy_Gap_ev 5.692

PM7_Global_Hardness_ev 2.846

PM7_Global_Softness_ev 0.35137034434293746

PM7_Chemical_Potential_ev -2.219

PM7_Electronigativity_ev 2.219

PM7_Back_Donation_Energy_ev -0.7115

PM7_Electrophilicity_ev 0.8650669360505974

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

SMILES c1ccc2c(c1)c(c(c(n2)c3ccc(cc3)F)OCC(CC(CC(=O)[O-])O)O)C(C)C

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F

InChI 1/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/fC24H25FNO5/q-1

InChI_3D 1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/t17-,18+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,20,19,21,22,10,14,23,24,9,12,16,11,15,13,31,25,28,29,26,27,30/E:(1,2)(7,8)(9,10)(29,30)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;d11;s7d8;s10s13;;;;s16;;;s11s17s18;s19s20;s20s21;s12d15;s16;d16;s23;s24;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;6.0999,2.4927,0;3.4848,1.0014,0;4.9574,-6.8907,0;2.5886,-3.2553,0;1.5942,-2.2497,0;4.963,-5.8907,0;4.9743,-3.8907,0;4.9855,-1.8908,0;2.5941,-2.2553,0;4.9687,-4.8907,0;4.9799,-2.8908,0;2.6125,1.5125,0;4.0886,-7.3858,0;5.8206,-7.3956,0;5.9686,-4.8963,0;5.9799,-2.8964,0;4.9911,-.8908,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;2.0886,-3.2525,0;3.0886,-3.258,0;2.5858,-3.7552,0;1.5914,-2.7497,0;1.5969,-1.7497,0;1.0942,-2.2469,0;5.463,-5.8935,0;4.4631,-5.8879,0;5.4743,-3.8936,0;4.4743,-3.8879,0;5.4855,-1.8936,0;4.4855,-1.888,0;3.0941,-2.2581,0;4.4687,-4.8879,0;4.4799,-2.888,0;6.2162,-5.3308,0;6.2274,-3.3308,0;

Duplicates CHEMBL101497_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.sdf

Formula	C₂₄H₂₅FNO₅
MW	426.47
InChIKey	WFJBUGLKYOMEIA-ZVJQJPNVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	4.1297
PSA	99.88
MR	116.339
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.53072
PM7_Total_Energy_ev	-5415.37021
PM7_Electronic_Energy_ev	-45918.13242
PM7_Dipole_Debye	24.67594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.065
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	419.62
PM7_COSMO_Volue_cubic_ang	513.61
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	5.065
PM7_Energy_Gap_ev	5.692
PM7_Global_Hardness_ev	2.846
PM7_Global_Softness_ev	0.35137034434293746
PM7_Chemical_Potential_ev	-2.219
PM7_Electronigativity_ev	2.219
PM7_Back_Donation_Energy_ev	-0.7115
PM7_Electrophilicity_ev	0.8650669360505974
OPENEYE_Name	(3~{R},5~{S})-6-[[2-(4-fluorophenyl)-4-isopropyl-3-quinolyl]oxy]-3,5-dihydroxy-hexanoate
SMILES	c1ccc2c(c1)c(c(c(n2)c3ccc(cc3)F)OCC(CC(CC(=O)[O-])O)O)C(C)C
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(nc2c(c1C(C)C)cccc2)c1ccc(cc1)F
InChI	1/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/p-1/fC24H25FNO5/q-1
InChI_3D	1S/C24H26FNO5/c1-14(2)22-19-5-3-4-6-20(19)26-23(15-7-9-16(25)10-8-15)24(22)31-13-18(28)11-17(27)12-21(29)30/h3-10,14,17-18,27-28H,11-13H2,1-2H3,(H,29,30)/t17-,18+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,20,19,21,22,10,14,23,24,9,12,16,11,15,13,31,25,28,29,26,27,30/E:(1,2)(7,8)(9,10)(29,30)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;d11;s7d8;s10s13;;;;s16;;;s11s17s18;s19s20;s20s21;s12d15;s16;d16;s23;s24;s13s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;s29;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4805,-.0073,0;6.0999,2.4927,0;3.4848,1.0014,0;4.9574,-6.8907,0;2.5886,-3.2553,0;1.5942,-2.2497,0;4.963,-5.8907,0;4.9743,-3.8907,0;4.9855,-1.8908,0;2.5941,-2.2553,0;4.9687,-4.8907,0;4.9799,-2.8908,0;2.6125,1.5125,0;4.0886,-7.3858,0;5.8206,-7.3956,0;5.9686,-4.8963,0;5.9799,-2.8964,0;4.9911,-.8908,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;2.0886,-3.2525,0;3.0886,-3.258,0;2.5858,-3.7552,0;1.5914,-2.7497,0;1.5969,-1.7497,0;1.0942,-2.2469,0;5.463,-5.8935,0;4.4631,-5.8879,0;5.4743,-3.8936,0;4.4743,-3.8879,0;5.4855,-1.8936,0;4.4855,-1.888,0;3.0941,-2.2581,0;4.4687,-4.8879,0;4.4799,-2.888,0;6.2162,-5.3308,0;6.2274,-3.3308,0;
Duplicates	CHEMBL101497_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101497_m2_s0.sdf