CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188056 (2529994)

Formula C₁₄H₉F₆NO₃

MW 353.23

InChIKey GYLATIRTQBVMNU-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 -386.41495

PM7_Total_Energy_ev -5708.04476

PM7_Electronic_Energy_ev -33228.1588

PM7_Dipole_Debye 3.55398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 322.31

PM7_COSMO_Volue_cubic_ang 350.79

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -5.66

PM7_Electronigativity_ev 5.66

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 3.902972709551657

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

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2cnc(o2)CCC(=O)O

Canonical_SMILES OC(=O)CCc1ncc(o1)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)10-6-21-11(24-10)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)10-6-21-11(24-10)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;s4d9;d10;s8s9;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s11;s11;s12;s12;s18;/rC:-1.4674,2.2383,0;-2.0054,.5887,0;-3.165,1.8793,0;;-1.2577,1.2606,0;-2.4172,2.5511,0;-2.9628,.8947,0;-.3065,.9519,0;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;-2.6227,3.5298,0;-3.7067,.2264,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-3.6014,3.3244,0;-1.644,3.7353,0;-2.8281,4.5085,0;-3.0384,-.5175,0;-4.375,.9702,0;-4.4506,-.442,0;-1.0955,2.5725,0;-1.9005,.0999,0;-3.6399,2.0357,0;-.2944,-.4041,0;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 CHEMBL5188056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.sdf

Formula	C₁₄H₉F₆NO₃
MW	353.23
InChIKey	GYLATIRTQBVMNU-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	-386.41495
PM7_Total_Energy_ev	-5708.04476
PM7_Electronic_Energy_ev	-33228.1588
PM7_Dipole_Debye	3.55398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	322.31
PM7_COSMO_Volue_cubic_ang	350.79
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-5.66
PM7_Electronigativity_ev	5.66
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	3.902972709551657
OPENEYE_Name	3-[5-[3,5-bis(trifluoromethyl)phenyl]oxazol-2-yl]propanoic acid
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2cnc(o2)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1ncc(o1)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)10-6-21-11(24-10)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)10-6-21-11(24-10)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;s4d9;d10;s8s9;s10;s13;s13;s13;s14;s14;s14;s1;s2;s3;s4;s11;s11;s12;s12;s18;/rC:-1.4674,2.2383,0;-2.0054,.5887,0;-3.165,1.8793,0;;-1.2577,1.2606,0;-2.4172,2.5511,0;-2.9628,.8947,0;-.3065,.9519,0;1.3131,.9519,0;4.1675,1.8752,0;2.2646,1.2597,0;3.216,1.5674,0;-2.6227,3.5298,0;-3.7067,.2264,0;1.0014,0,0;4.9098,1.205,0;.5007,1.5426,0;4.3767,2.853,0;-3.6014,3.3244,0;-1.644,3.7353,0;-2.8281,4.5085,0;-3.0384,-.5175,0;-4.375,.9702,0;-4.4506,-.442,0;-1.0955,2.5725,0;-1.9005,.0999,0;-3.6399,2.0357,0;-.2944,-.4041,0;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	CHEMBL5188056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188056.sdf