CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192911 (2535357)

Formula C₁₉H₁₇F₃O₆

MW 398.34

InChIKey QEPPKQZCIQQHOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

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 1.98

logP 3.6237

PSA 100.9

MR 92.554

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.88417

PM7_Total_Energy_ev -5732.47598

PM7_Electronic_Energy_ev -41440.60619

PM7_Dipole_Debye 3.63874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -2.389

PM7_COSMO_Area_square_ang 364.48

PM7_COSMO_Volue_cubic_ang 439.35

PM7_Electron_Affinity_ev 2.389

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 7.066

PM7_Global_Hardness_ev 3.533

PM7_Global_Softness_ev 0.2830455703368242

PM7_Chemical_Potential_ev -5.922

PM7_Electronigativity_ev 5.922

PM7_Back_Donation_Energy_ev -0.88325

PM7_Electrophilicity_ev 4.963215963770167

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

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

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

InChI 1/C19H17F3O6/c1-9(2)3-6-14(28-15(26)8-19(20,21)22)10-7-13(25)16-11(23)4-5-12(24)17(16)18(10)27/h3-5,7,14,23-24H,6,8H2,1-2H3

InChI_3D 1S/C19H17F3O6/c1-9(2)3-6-14(28-15(26)8-19(20,21)22)10-7-13(25)16-11(23)4-5-12(24)17(16)18(10)27/h3-5,7,14,23-24H,6,8H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:14,15,11,1,2,16,7,17,12,10,5,6,8,18,13,3,4,9,19,26,27,28,23,24,20,22,21,25/E:(1,2)(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s12;s12;s11;s13;s10s16;s17;d8;d9;d13;s5;s6;s13s18;s19;s19;s19;s1;s2;s7;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;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;6.0712,2.5086,0;6.9373,2.0088,0;4.3389,3.2402,0;6.9376,1.0088,0;7.8032,2.5091,0;5.2053,2.0084,0;3.8387,4.1061,0;4.3394,1.5081,0;3.3385,4.972,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.3389,3.2405,0;.8676,-1.4978,0;.8679,2.5135,0;3.8392,2.374,0;4.2043,5.4722,0;2.4726,4.4717,0;2.8382,5.8379,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.071,3.0086,0;6.4376,1.0087,0;7.4376,1.009,0;6.9377,.5088,0;8.0533,2.0761,0;7.5531,2.942,0;8.2362,2.7592,0;5.4554,1.5754,0;4.9552,2.4413,0;4.2716,4.3562,0;3.4057,3.856,0;4.5895,1.0752,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates CHEMBL5192911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.sdf

Formula	C₁₉H₁₇F₃O₆
MW	398.34
InChIKey	QEPPKQZCIQQHOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
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	1.98
logP	3.6237
PSA	100.9
MR	92.554
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.88417
PM7_Total_Energy_ev	-5732.47598
PM7_Electronic_Energy_ev	-41440.60619
PM7_Dipole_Debye	3.63874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-2.389
PM7_COSMO_Area_square_ang	364.48
PM7_COSMO_Volue_cubic_ang	439.35
PM7_Electron_Affinity_ev	2.389
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	7.066
PM7_Global_Hardness_ev	3.533
PM7_Global_Softness_ev	0.2830455703368242
PM7_Chemical_Potential_ev	-5.922
PM7_Electronigativity_ev	5.922
PM7_Back_Donation_Energy_ev	-0.88325
PM7_Electrophilicity_ev	4.963215963770167
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3,3,3-trifluoropropanoate
SMILES	c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)CC(F)(F)F)O
Canonical_SMILES	O=C(CC(F)(F)F)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C
InChI	1/C19H17F3O6/c1-9(2)3-6-14(28-15(26)8-19(20,21)22)10-7-13(25)16-11(23)4-5-12(24)17(16)18(10)27/h3-5,7,14,23-24H,6,8H2,1-2H3
InChI_3D	1S/C19H17F3O6/c1-9(2)3-6-14(28-15(26)8-19(20,21)22)10-7-13(25)16-11(23)4-5-12(24)17(16)18(10)27/h3-5,7,14,23-24H,6,8H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:14,15,11,1,2,16,7,17,12,10,5,6,8,18,13,3,4,9,19,26,27,28,23,24,20,22,21,25/E:(1,2)(20,21,22)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s12;s12;s11;s13;s10s16;s17;d8;d9;d13;s5;s6;s13s18;s19;s19;s19;s1;s2;s7;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;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;6.0712,2.5086,0;6.9373,2.0088,0;4.3389,3.2402,0;6.9376,1.0088,0;7.8032,2.5091,0;5.2053,2.0084,0;3.8387,4.1061,0;4.3394,1.5081,0;3.3385,4.972,0;2.6037,-1.4989,0;2.5985,2.5124,0;5.3389,3.2405,0;.8676,-1.4978,0;.8679,2.5135,0;3.8392,2.374,0;4.2043,5.4722,0;2.4726,4.4717,0;2.8382,5.8379,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.071,3.0086,0;6.4376,1.0087,0;7.4376,1.009,0;6.9377,.5088,0;8.0533,2.0761,0;7.5531,2.942,0;8.2362,2.7592,0;5.4554,1.5754,0;4.9552,2.4413,0;4.2716,4.3562,0;3.4057,3.856,0;4.5895,1.0752,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	CHEMBL5192911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192911.sdf