CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103139_m2_s0 (3240)

Formula C₂₂H₂₁FNO₅

MW 398.41

InChIKey CCRSFINJHYPQQP-MSQUGUEZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

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 3.1

logP 3.3147

PSA 99.88

MR 106.725

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.15357

PM7_Total_Energy_ev -5115.64704

PM7_Electronic_Energy_ev -40443.50833

PM7_Dipole_Debye 23.6011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.063

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 393.49

PM7_COSMO_Volue_cubic_ang 469.26

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 5.063

PM7_Energy_Gap_ev 5.658

PM7_Global_Hardness_ev 2.829

PM7_Global_Softness_ev 0.3534817956875221

PM7_Chemical_Potential_ev -2.234

PM7_Electronigativity_ev 2.234

PM7_Back_Donation_Energy_ev -0.70725

PM7_Electrophilicity_ev 0.8820706963591375

OPENEYE_Name (3~{R},5~{S})-6-[[2-(4-fluorophenyl)-4-methyl-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

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

InChI 1/C22H22FNO5/c1-13-18-4-2-3-5-19(18)24-21(14-6-8-15(23)9-7-14)22(13)29-12-17(26)10-16(25)11-20(27)28/h2-9,16-17,25-26H,10-12H2,1H3,(H,27,28)/p-1/fC22H21FNO5/q-1

InChI_3D 1S/C22H22FNO5/c1-13-18-4-2-3-5-19(18)24-21(14-6-8-15(23)9-7-14)22(13)29-12-17(26)10-16(25)11-20(27)28/h2-9,16-17,25-26H,10-12H2,1H3,(H,27,28)/t16-,17+/m1/s1

AuxInfo 1/1/N:17,1,2,3,6,4,5,7,8,19,18,20,11,10,14,21,22,9,12,16,15,13,29,23,26,27,24,25,28/E:(6,7)(8,9)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNO-OOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;d11;s7d8;s10s13;;s11;s16;;;s18s19;s19s20;s12d15;s16;d16;s21;s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/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;2.5983,-1.5053,0;4.963,-5.8907,0;4.9743,-3.8907,0;4.9855,-1.8908,0;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;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;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;4.4687,-4.8879,0;4.4799,-2.888,0;6.2162,-5.3308,0;6.2274,-3.3308,0;

Duplicates CHEMBL103139_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.sdf

Formula	C₂₂H₂₁FNO₅
MW	398.41
InChIKey	CCRSFINJHYPQQP-MSQUGUEZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
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	3.1
logP	3.3147
PSA	99.88
MR	106.725
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.15357
PM7_Total_Energy_ev	-5115.64704
PM7_Electronic_Energy_ev	-40443.50833
PM7_Dipole_Debye	23.6011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.063
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	393.49
PM7_COSMO_Volue_cubic_ang	469.26
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	5.063
PM7_Energy_Gap_ev	5.658
PM7_Global_Hardness_ev	2.829
PM7_Global_Softness_ev	0.3534817956875221
PM7_Chemical_Potential_ev	-2.234
PM7_Electronigativity_ev	2.234
PM7_Back_Donation_Energy_ev	-0.70725
PM7_Electrophilicity_ev	0.8820706963591375
OPENEYE_Name	(3~{R},5~{S})-6-[[2-(4-fluorophenyl)-4-methyl-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
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(nc2c(c1C)cccc2)c1ccc(cc1)F
InChI	1/C22H22FNO5/c1-13-18-4-2-3-5-19(18)24-21(14-6-8-15(23)9-7-14)22(13)29-12-17(26)10-16(25)11-20(27)28/h2-9,16-17,25-26H,10-12H2,1H3,(H,27,28)/p-1/fC22H21FNO5/q-1
InChI_3D	1S/C22H22FNO5/c1-13-18-4-2-3-5-19(18)24-21(14-6-8-15(23)9-7-14)22(13)29-12-17(26)10-16(25)11-20(27)28/h2-9,16-17,25-26H,10-12H2,1H3,(H,27,28)/t16-,17+/m1/s1
AuxInfo	1/1/N:17,1,2,3,6,4,5,7,8,19,18,20,11,10,14,21,22,9,12,16,15,13,29,23,26,27,24,25,28/E:(6,7)(8,9)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNO-OOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;d11;s7d8;s10s13;;s11;s16;;;s18s19;s19s20;s12d15;s16;d16;s21;s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/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;2.5983,-1.5053,0;4.963,-5.8907,0;4.9743,-3.8907,0;4.9855,-1.8908,0;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;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;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;4.4687,-4.8879,0;4.4799,-2.888,0;6.2162,-5.3308,0;6.2274,-3.3308,0;
Duplicates	CHEMBL103139_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103139_m2_s0.sdf