CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196576 (2539380)

Formula C₁₂H₈F₂N₂O₄

MW 282.21

InChIKey HPKJCVGGSZSFHE-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 1.0427

PSA 103.28

MR 63.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.26244

PM7_Total_Energy_ev -4066.36352

PM7_Electronic_Energy_ev -23297.37326

PM7_Dipole_Debye 5.07568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 271.87

PM7_COSMO_Volue_cubic_ang 291.04

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.7882556650537

OPENEYE_Name 2-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxylic acid

SMILES c1cc(c(cc1Cc2nc(c(c(=O)[nH]2)O)C(=O)O)F)F

Canonical_SMILES OC(=O)c1nc(Cc2ccc(c(c2)F)F)[nH]c(=O)c1O

InChI 1/C12H8F2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)/f/h16,19H

InChI_3D 1S/C12H8F2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)

AuxInfo 1/1/N:1,2,3,12,4,5,6,10,8,7,9,11,19,20,13,14,17,15,16,18/E:(19,20)/F:1,2,3,12,4,5,6,10,8,7,9,11,19,20,13,14,17,15,18,16/rA:28nCCCCCCCCCCCCNNOOOOFFHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s8;s4s10;s8d10;s9s10;d9;d11;s7;s11;s5;s6;s1;s2;s3;s12;s12;s14;s17;s18;/rC:3.4741,3.0001,0;4.3394,3.5014,0;4.3395,1.4962,0;3.4697,2.0001,0;5.2092,2.9975,0;5.2137,1.9924,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;6.0745,3.4989,0;6.079,1.4912,0;3.0414,3.2507,0;4.3394,4.0014,0;4.3373,.9962,0;2.851,1.0689,0;2.3535,1.9363,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;

Duplicates CHEMBL5196576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.sdf

Formula	C₁₂H₈F₂N₂O₄
MW	282.21
InChIKey	HPKJCVGGSZSFHE-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	1.0427
PSA	103.28
MR	63.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.26244
PM7_Total_Energy_ev	-4066.36352
PM7_Electronic_Energy_ev	-23297.37326
PM7_Dipole_Debye	5.07568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	271.87
PM7_COSMO_Volue_cubic_ang	291.04
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.7882556650537
OPENEYE_Name	2-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1~{H}-pyrimidine-4-carboxylic acid
SMILES	c1cc(c(cc1Cc2nc(c(c(=O)[nH]2)O)C(=O)O)F)F
Canonical_SMILES	OC(=O)c1nc(Cc2ccc(c(c2)F)F)[nH]c(=O)c1O
InChI	1/C12H8F2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)/f/h16,19H
InChI_3D	1S/C12H8F2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)
AuxInfo	1/1/N:1,2,3,12,4,5,6,10,8,7,9,11,19,20,13,14,17,15,16,18/E:(19,20)/F:1,2,3,12,4,5,6,10,8,7,9,11,19,20,13,14,17,15,18,16/rA:28nCCCCCCCCCCCCNNOOOOFFHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s8;s4s10;s8d10;s9s10;d9;d11;s7;s11;s5;s6;s1;s2;s3;s12;s12;s14;s17;s18;/rC:3.4741,3.0001,0;4.3394,3.5014,0;4.3395,1.4962,0;3.4697,2.0001,0;5.2092,2.9975,0;5.2137,1.9924,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7334,-1.9976,0;6.0745,3.4989,0;6.079,1.4912,0;3.0414,3.2507,0;4.3394,4.0014,0;4.3373,.9962,0;2.851,1.0689,0;2.3535,1.9363,0;.8674,2.0126,0;-.8646,-1.0012,0;1.7334,-2.4976,0;
Duplicates	CHEMBL5196576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196576.sdf