CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196488_t1 (2539281)

Formula C₁₁H₆F₃N₂O₃

MW 271.18

InChIKey BRBLXXMMGKCASK-IRNGRVMBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.8826

PSA 75.09

MR 58.351

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.08708

PM7_Total_Energy_ev -4087.96889

PM7_Electronic_Energy_ev -22941.40147

PM7_Dipole_Debye 16.61409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.769

PM7_LUMO_Energy_ev 1.506

PM7_COSMO_Area_square_ang 245.21

PM7_COSMO_Volue_cubic_ang 265.45

PM7_Electron_Affinity_ev -1.506

PM7_Ionization_Energy_ev 5.769

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -2.1315

PM7_Electronigativity_ev 2.1315

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 0.6245075257731959

OPENEYE_Name 3-oxo-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrazole-5-carboxylate

SMILES c1ccc(c(c1)C(F)(F)F)n2c(=O)cc([nH]2)C(=O)[O-]

Canonical_SMILES OC(=O)c1[nH]n(c(=O)c1)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/h1-5,15H,(H,18,19)/p-1/fC11H6F3N2O3/q-1

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/h1-5,15H,(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:m/E:m/rA:25nCCCCCCCCCCCNNOOO-FFFHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s8;s6;s8;s7s9s12;d10;d9;s10;s11;s11;s11;s1;s2;s3;s4;s5;s12;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;;-.3702,3.799,0;.4981,3.2926,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2369,3.3002,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;-.7381,2.4335,0;-1.7357,4.1669,0;-2.1036,2.8014,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.2944,-.4041,0;1.789,1.1056,0;

Duplicates CHEMBL5196488_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.sdf

Formula	C₁₁H₆F₃N₂O₃
MW	271.18
InChIKey	BRBLXXMMGKCASK-IRNGRVMBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.8826
PSA	75.09
MR	58.351
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.08708
PM7_Total_Energy_ev	-4087.96889
PM7_Electronic_Energy_ev	-22941.40147
PM7_Dipole_Debye	16.61409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.769
PM7_LUMO_Energy_ev	1.506
PM7_COSMO_Area_square_ang	245.21
PM7_COSMO_Volue_cubic_ang	265.45
PM7_Electron_Affinity_ev	-1.506
PM7_Ionization_Energy_ev	5.769
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-2.1315
PM7_Electronigativity_ev	2.1315
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	0.6245075257731959
OPENEYE_Name	3-oxo-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrazole-5-carboxylate
SMILES	c1ccc(c(c1)C(F)(F)F)n2c(=O)cc([nH]2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1[nH]n(c(=O)c1)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/h1-5,15H,(H,18,19)/p-1/fC11H6F3N2O3/q-1
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/h1-5,15H,(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:m/E:m/rA:25nCCCCCCCCCCCNNOOO-FFFHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;s8;s6;s8;s7s9s12;d10;d9;s10;s11;s11;s11;s1;s2;s3;s4;s5;s12;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;;-.3702,3.799,0;.4981,3.2926,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2369,3.3002,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;-1.2577,1.2604,0;2.583,-.7064,0;-.7381,2.4335,0;-1.7357,4.1669,0;-2.1036,2.8014,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;-.2944,-.4041,0;1.789,1.1056,0;
Duplicates	CHEMBL5196488_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196488_t1.sdf