CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196488_t0 (2539280)

Formula C₁₁H₇F₃N₂O₃

MW 272.19

InChIKey CLOPIZPCTUQCHG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 2.2949

PSA 75.35

MR 57.5483

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.176

PM7_Total_Energy_ev -4099.60399

PM7_Electronic_Energy_ev -23243.97389

PM7_Dipole_Debye 6.79634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -1.253

PM7_COSMO_Area_square_ang 248.31

PM7_COSMO_Volue_cubic_ang 271.03

PM7_Electron_Affinity_ev 1.253

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.554

PM7_Electronigativity_ev 5.554

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 3.5860167402929553

OPENEYE_Name 5-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid

SMILES c1ccc(c(c1)C(F)(F)F)n2c(cc(n2)C(=O)O)O

Canonical_SMILES OC(=O)c1nn(c(c1)O)c1ccccc1C(F)(F)F

InChI 1/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)16-9(17)5-7(15-16)10(18)19/h1-5,17H,(H,18,19)/f/h18H

InChI_3D 1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)16-9(17)5-7(15-16)10(18)19/h1-5,17H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,17,18,19,12,13,15,14,16/E:(12,13,14)(18,19)/F:1,2,3,4,5,6,8,7,9,10,11,17,18,19,12,13,15,16,14/E:(12,13,14)/rA:26nCCCCCCCCCCCNNOOOFFFHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s8;s6;d8;s7s9s12;d10;s9;s10;s11;s11;s11;s1;s2;s3;s4;s5;s15;s16;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.1856,3.4177,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;.5132,2.6775,0;1.8579,4.158,0;.4453,4.0901,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5196488_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.sdf

Formula	C₁₁H₇F₃N₂O₃
MW	272.19
InChIKey	CLOPIZPCTUQCHG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	2.2949
PSA	75.35
MR	57.5483
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.176
PM7_Total_Energy_ev	-4099.60399
PM7_Electronic_Energy_ev	-23243.97389
PM7_Dipole_Debye	6.79634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-1.253
PM7_COSMO_Area_square_ang	248.31
PM7_COSMO_Volue_cubic_ang	271.03
PM7_Electron_Affinity_ev	1.253
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.554
PM7_Electronigativity_ev	5.554
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	3.5860167402929553
OPENEYE_Name	5-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
SMILES	c1ccc(c(c1)C(F)(F)F)n2c(cc(n2)C(=O)O)O
Canonical_SMILES	OC(=O)c1nn(c(c1)O)c1ccccc1C(F)(F)F
InChI	1/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)16-9(17)5-7(15-16)10(18)19/h1-5,17H,(H,18,19)/f/h18H
InChI_3D	1S/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-8(6)16-9(17)5-7(15-16)10(18)19/h1-5,17H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,17,18,19,12,13,15,14,16/E:(12,13,14)(18,19)/F:1,2,3,4,5,6,8,7,9,10,11,17,18,19,12,13,15,16,14/E:(12,13,14)/rA:26nCCCCCCCCCCCNNOOOFFFHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s8;s6;d8;s7s9s12;d10;s9;s10;s11;s11;s11;s1;s2;s3;s4;s5;s15;s16;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;;2.4809,2.2411,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.1856,3.4177,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;1.5883,-.8097,0;-2.0006,.591,0;.5132,2.6775,0;1.8579,4.158,0;.4453,4.0901,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;-.2944,-.4041,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5196488_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t0.sdf