CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191387 (2533704)

Formula C₂₁H₁₇F₃O₄

MW 390.36

InChIKey UXFYMBDJCKOQEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.396

PSA 55.76

MR 95.7863

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.5118

PM7_Total_Energy_ev -5386.54728

PM7_Electronic_Energy_ev -37736.62078

PM7_Dipole_Debye 5.39192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 381.12

PM7_COSMO_Volue_cubic_ang 429.79

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -5.4615

PM7_Electronigativity_ev 5.4615

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 3.680195219000617

OPENEYE_Name (2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[[4-(trifluoromethyl)phenyl]methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one

SMILES c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)C(F)(F)F)O3)CC(O2)C(C)(C)O

Canonical_SMILES O=C1/C(=C/c2ccc(cc2)C(F)(F)F)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C21H17F3O4/c1-20(2,26)17-10-14-15(27-17)8-7-13-18(25)16(28-19(13)14)9-11-3-5-12(6-4-11)21(22,23)24/h3-9,17,26H,10H2,1-2H3

InChI_3D 1S/C21H17F3O4/c1-20(2,26)17-10-14-15(27-17)8-7-13-18(25)16(28-19(13)14)9-11-3-5-12(6-4-11)21(22,23)24/h3-9,17,26H,10H2,1-2H3/b16-9-/t17-/m1/s1

AuxInfo 1/0/N:18,19,2,3,4,5,1,6,15,16,8,10,7,9,11,14,17,13,12,21,20,26,27,28,22,25,24,23/E:(1,2)(3,4)(5,6)(22,23,24)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s7;s13;s8w14;s9;s16;;;s10;s17s18s19;d13;s12s14;s11s17;s21;s20;s20;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s25;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;-1.719,-3.011,0;.016,-3.0027,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;-.8491,-3.5145,0;3.0937,1.2078,0;1.5812,.3442,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;-.8443,-4.5145,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;3.7751,-1.9781,0;-1.8443,-4.5193,0;.1557,-4.5097,0;-.8394,-5.5145,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;-2.1516,-3.2618,0;.4509,-3.2493,0;2.8429,2.5145,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;3.6711,-2.4671,0;

Duplicates CHEMBL5191387

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.sdf

Formula	C₂₁H₁₇F₃O₄
MW	390.36
InChIKey	UXFYMBDJCKOQEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.396
PSA	55.76
MR	95.7863
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.5118
PM7_Total_Energy_ev	-5386.54728
PM7_Electronic_Energy_ev	-37736.62078
PM7_Dipole_Debye	5.39192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	381.12
PM7_COSMO_Volue_cubic_ang	429.79
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-5.4615
PM7_Electronigativity_ev	5.4615
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	3.680195219000617
OPENEYE_Name	(2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[[4-(trifluoromethyl)phenyl]methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)C(F)(F)F)O3)CC(O2)C(C)(C)O
Canonical_SMILES	O=C1/C(=C/c2ccc(cc2)C(F)(F)F)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C21H17F3O4/c1-20(2,26)17-10-14-15(27-17)8-7-13-18(25)16(28-19(13)14)9-11-3-5-12(6-4-11)21(22,23)24/h3-9,17,26H,10H2,1-2H3
InChI_3D	1S/C21H17F3O4/c1-20(2,26)17-10-14-15(27-17)8-7-13-18(25)16(28-19(13)14)9-11-3-5-12(6-4-11)21(22,23)24/h3-9,17,26H,10H2,1-2H3/b16-9-/t17-/m1/s1
AuxInfo	1/0/N:18,19,2,3,4,5,1,6,15,16,8,10,7,9,11,14,17,13,12,21,20,26,27,28,22,25,24,23/E:(1,2)(3,4)(5,6)(22,23,24)/rA:45cCCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s7;s13;s8w14;s9;s16;;;s10;s17s18s19;d13;s12s14;s11s17;s21;s20;s20;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s25;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;-1.719,-3.011,0;.016,-3.0027,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;-.8491,-3.5145,0;3.0937,1.2078,0;1.5812,.3442,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;-.8443,-4.5145,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;3.7751,-1.9781,0;-1.8443,-4.5193,0;.1557,-4.5097,0;-.8394,-5.5145,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;-2.1516,-3.2618,0;.4509,-3.2493,0;2.8429,2.5145,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;3.6711,-2.4671,0;
Duplicates	CHEMBL5191387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191387.sdf