CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183498 (98315)

Formula C₁₇H₉ClF₆O₃

MW 410.71

InChIKey DYYHLUTYGWBEDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.4173

PSA 43.37

MR 82.451

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.45598

PM7_Total_Energy_ev -6156.75216

PM7_Electronic_Energy_ev -39689.0759

PM7_Dipole_Debye 2.79535

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 353.85

PM7_COSMO_Volue_cubic_ang 406.27

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -5.874

PM7_Electronigativity_ev 5.874

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 3.9870436792234805

OPENEYE_Name [2-(4-chlorophenyl)-2-oxo-ethyl] 2,6-bis(trifluoromethyl)benzoate

SMILES c1cc(c(c(c1)C(F)(F)F)C(=O)OCC(=O)c2ccc(cc2)Cl)C(F)(F)F

Canonical_SMILES O=C(c1ccc(cc1)Cl)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F

InChI 1/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2

InChI_3D 1S/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2

AuxInfo 1/0/N:1,4,5,2,3,6,7,15,8,12,10,11,13,9,14,16,17,27,21,22,23,24,25,26,18,19,20/E:(2,3)(4,5)(6,7)(11,12)(16,17)(19,20,21,22,23,24)/rA:36nCCCCCCCCCCCCCCCCCOOOFFFFFFClHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;s13;s10;s11;d13;d14;s14s15;s16;s16;s16;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:-.8675,.4975,0;5.8542,4.3655,0;4.9823,2.8655,0;;-.8675,1.5027,0;6.7232,3.8604,0;5.8513,2.3604,0;4.9881,3.8656,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.7262,2.8552,0;4.1236,4.3681,0;2.3856,2.3732,0;3.2561,3.8707,0;1.7328,-.0038,0;0,3.0104,0;4.1265,5.3681,0;3.2502,1.8707,0;2.3886,3.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;7.5907,2.3527,0;-1.3001,.2469,0;5.8549,4.8655,0;4.5481,2.6174,0;0,-.5,0;-1.3012,1.7514,0;7.1562,4.1104,0;5.8483,1.8604,0;3.5048,3.4369,0;3.0073,4.3044,0;

Duplicates ChEBI183498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.sdf

Formula	C₁₇H₉ClF₆O₃
MW	410.71
InChIKey	DYYHLUTYGWBEDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.4173
PSA	43.37
MR	82.451
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.45598
PM7_Total_Energy_ev	-6156.75216
PM7_Electronic_Energy_ev	-39689.0759
PM7_Dipole_Debye	2.79535
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	353.85
PM7_COSMO_Volue_cubic_ang	406.27
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-5.874
PM7_Electronigativity_ev	5.874
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	3.9870436792234805
OPENEYE_Name	[2-(4-chlorophenyl)-2-oxo-ethyl] 2,6-bis(trifluoromethyl)benzoate
SMILES	c1cc(c(c(c1)C(F)(F)F)C(=O)OCC(=O)c2ccc(cc2)Cl)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(cc1)Cl)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
InChI	1/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2
InChI_3D	1S/C17H9ClF6O3/c18-10-6-4-9(5-7-10)13(25)8-27-15(26)14-11(16(19,20)21)2-1-3-12(14)17(22,23)24/h1-7H,8H2
AuxInfo	1/0/N:1,4,5,2,3,6,7,15,8,12,10,11,13,9,14,16,17,27,21,22,23,24,25,26,18,19,20/E:(2,3)(4,5)(6,7)(11,12)(16,17)(19,20,21,22,23,24)/rA:36nCCCCCCCCCCCCCCCCCOOOFFFFFFClHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;s13;s10;s11;d13;d14;s14s15;s16;s16;s16;s17;s17;s17;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:-.8675,.4975,0;5.8542,4.3655,0;4.9823,2.8655,0;;-.8675,1.5027,0;6.7232,3.8604,0;5.8513,2.3604,0;4.9881,3.8656,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.7262,2.8552,0;4.1236,4.3681,0;2.3856,2.3732,0;3.2561,3.8707,0;1.7328,-.0038,0;0,3.0104,0;4.1265,5.3681,0;3.2502,1.8707,0;2.3886,3.3732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;7.5907,2.3527,0;-1.3001,.2469,0;5.8549,4.8655,0;4.5481,2.6174,0;0,-.5,0;-1.3012,1.7514,0;7.1562,4.1104,0;5.8483,1.8604,0;3.5048,3.4369,0;3.0073,4.3044,0;
Duplicates	ChEBI183498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183498.sdf