CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189233 (2531295)

Formula C₁₄H₉F₆NO₃

MW 353.23

InChIKey XCECAPJDJRUVTE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.3964

PSA 63.33

MR 68.2948

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.9932

PM7_Total_Energy_ev -5708.0223

PM7_Electronic_Energy_ev -33274.01802

PM7_Dipole_Debye 4.94842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 320.94

PM7_COSMO_Volue_cubic_ang 349.84

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -5.6175

PM7_Electronigativity_ev 5.6175

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 3.7146917304296645

OPENEYE_Name 3-[4-[3,5-bis(trifluoromethyl)phenyl]oxazol-2-yl]propanoic acid

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2coc(n2)CCC(=O)O

Canonical_SMILES OC(=O)CCc1occ(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)/f/h22H

InChI_3D 1S/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,18,17/E:(3,4)(8,9)(13,14)(15,16,17,18,19,20)(22,23)/F:11,12,1,2,3,4,5,6,7,8,9,10,13,14,19,20,21,22,23,24,15,18,16,17/E:(3,4)(8,9)(13,14)(15,16,17,18,19,20)/rA:33nCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4s5;;;s9;s10s11;s6;s7;s8d9;d10;s4s9;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s11;s11;s12;s12;s18;/rC:-1.5834,-.7038,0;-.1826,-1.7277,0;-1.7695,-2.4289,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1758,-1.5095,0;-.7708,-2.5427,0;;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-3.2786,-2.3949,0;-3.0612,-.4067,0;-4.164,-1.2921,0;.548,-3.0532,0;-1.2813,-3.8616,0;.0376,-4.372,0;-1.7855,-.2465,0;.3147,-1.7798,0;-2.0657,-2.8318,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;3.3699,1.0917,0;3.0622,2.0431,0;4.8524,3.0069,0;

Duplicates CHEMBL5189233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.sdf

Formula	C₁₄H₉F₆NO₃
MW	353.23
InChIKey	XCECAPJDJRUVTE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.3964
PSA	63.33
MR	68.2948
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.9932
PM7_Total_Energy_ev	-5708.0223
PM7_Electronic_Energy_ev	-33274.01802
PM7_Dipole_Debye	4.94842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	320.94
PM7_COSMO_Volue_cubic_ang	349.84
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-5.6175
PM7_Electronigativity_ev	5.6175
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	3.7146917304296645
OPENEYE_Name	3-[4-[3,5-bis(trifluoromethyl)phenyl]oxazol-2-yl]propanoic acid
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2coc(n2)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1occ(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)/f/h22H
InChI_3D	1S/C14H9F6NO3/c15-13(16,17)8-3-7(4-9(5-8)14(18,19)20)10-6-24-11(21-10)1-2-12(22)23/h3-6H,1-2H2,(H,22,23)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,19,20,21,22,23,24,15,16,18,17/E:(3,4)(8,9)(13,14)(15,16,17,18,19,20)(22,23)/F:11,12,1,2,3,4,5,6,7,8,9,10,13,14,19,20,21,22,23,24,15,18,16,17/E:(3,4)(8,9)(13,14)(15,16,17,18,19,20)/rA:33nCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4s5;;;s9;s10s11;s6;s7;s8d9;d10;s4s9;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s11;s11;s12;s12;s18;/rC:-1.5834,-.7038,0;-.1826,-1.7277,0;-1.7695,-2.4289,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1758,-1.5095,0;-.7708,-2.5427,0;;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;-3.1699,-1.4008,0;-.3666,-3.4574,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-3.2786,-2.3949,0;-3.0612,-.4067,0;-4.164,-1.2921,0;.548,-3.0532,0;-1.2813,-3.8616,0;.0376,-4.372,0;-1.7855,-.2465,0;.3147,-1.7798,0;-2.0657,-2.8318,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;3.3699,1.0917,0;3.0622,2.0431,0;4.8524,3.0069,0;
Duplicates	CHEMBL5189233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189233.sdf