CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190804 (2533065)

Formula C₁₉H₁₅F₅O₆

MW 434.32

InChIKey AUCGZUJLUCBWIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.8689

PSA 100.9

MR 92.694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.38376

PM7_Total_Energy_ev -6636.28988

PM7_Electronic_Energy_ev -48504.65145

PM7_Dipole_Debye 2.54693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -2.418

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 459.83

PM7_Electron_Affinity_ev 2.418

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.9465

PM7_Electronigativity_ev 5.9465

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 5.010749929148363

OPENEYE_Name [(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2,2,3,3,3-pentafluoropropanoate

SMILES c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C(C(F)(F)F)(F)F)O

Canonical_SMILES CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C(F)(F)F)(F)F)C

InChI 1/C19H15F5O6/c1-8(2)3-6-13(30-17(29)18(20,21)19(22,23)24)9-7-12(27)14-10(25)4-5-11(26)15(14)16(9)28/h3-5,7,13,25-26H,6H2,1-2H3

InChI_3D 1S/C19H15F5O6/c1-8(2)3-6-13(30-17(29)18(20,21)19(22,23)24)9-7-12(27)14-10(25)4-5-11(26)15(14)16(9)28/h3-5,7,13,25-26H,6H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:14,15,11,1,2,16,7,12,10,5,6,8,17,3,4,9,13,18,19,26,27,28,29,30,23,24,20,21,22,25/E:(1,2)(20,21)(22,23,24)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOFFFFFHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s12;s12;s11;s10s16;s13;s18;d8;d9;d13;s5;s6;s13s17;s18;s18;s19;s19;s19;s1;s2;s7;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s23;s24;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.9893,.1515,0;6.9893,.1518,0;5.8544,3.3835,0;7.4895,-.7141,0;7.489,1.018,0;5.489,1.0174,0;4.9888,1.8833,0;6.7203,3.8838,0;7.5862,4.384,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9883,3.8833,0;.8676,-1.4978,0;.8679,2.5135,0;5.8547,2.3835,0;6.2201,4.7497,0;7.2206,3.0179,0;7.086,5.2499,0;8.0864,3.5181,0;8.4521,4.8842,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;5.7394,-.2816,0;7.0566,-.9642,0;7.9225,-.464,0;7.7396,-1.147,0;7.9221,.7681,0;7.056,1.2678,0;7.7389,1.451,0;5.0561,.7673,0;5.922,1.2675,0;4.7387,2.3163,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates CHEMBL5190804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.sdf

Formula	C₁₉H₁₅F₅O₆
MW	434.32
InChIKey	AUCGZUJLUCBWIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.8689
PSA	100.9
MR	92.694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.38376
PM7_Total_Energy_ev	-6636.28988
PM7_Electronic_Energy_ev	-48504.65145
PM7_Dipole_Debye	2.54693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-2.418
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	459.83
PM7_Electron_Affinity_ev	2.418
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.9465
PM7_Electronigativity_ev	5.9465
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	5.010749929148363
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2,2,3,3,3-pentafluoropropanoate
SMILES	c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C(C(F)(F)F)(F)F)O
Canonical_SMILES	CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C(F)(F)F)(F)F)C
InChI	1/C19H15F5O6/c1-8(2)3-6-13(30-17(29)18(20,21)19(22,23)24)9-7-12(27)14-10(25)4-5-11(26)15(14)16(9)28/h3-5,7,13,25-26H,6H2,1-2H3
InChI_3D	1S/C19H15F5O6/c1-8(2)3-6-13(30-17(29)18(20,21)19(22,23)24)9-7-12(27)14-10(25)4-5-11(26)15(14)16(9)28/h3-5,7,13,25-26H,6H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:14,15,11,1,2,16,7,12,10,5,6,8,17,3,4,9,13,18,19,26,27,28,29,30,23,24,20,21,22,25/E:(1,2)(20,21)(22,23,24)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOFFFFFHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s12;s12;s11;s10s16;s13;s18;d8;d9;d13;s5;s6;s13s17;s18;s18;s19;s19;s19;s1;s2;s7;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s23;s24;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.9893,.1515,0;6.9893,.1518,0;5.8544,3.3835,0;7.4895,-.7141,0;7.489,1.018,0;5.489,1.0174,0;4.9888,1.8833,0;6.7203,3.8838,0;7.5862,4.384,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.9883,3.8833,0;.8676,-1.4978,0;.8679,2.5135,0;5.8547,2.3835,0;6.2201,4.7497,0;7.2206,3.0179,0;7.086,5.2499,0;8.0864,3.5181,0;8.4521,4.8842,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;5.7394,-.2816,0;7.0566,-.9642,0;7.9225,-.464,0;7.7396,-1.147,0;7.9221,.7681,0;7.056,1.2678,0;7.7389,1.451,0;5.0561,.7673,0;5.922,1.2675,0;4.7387,2.3163,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	CHEMBL5190804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190804.sdf