CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186710 (2528583)

Formula C₁₃H₁₁F₂N₃O₃

MW 295.25

InChIKey WWSQELKAMVYUMG-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.383

PSA 95.08

MR 69.2459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.87893

PM7_Total_Energy_ev -4121.07002

PM7_Electronic_Energy_ev -25058.47695

PM7_Dipole_Debye 5.35204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 293.46

PM7_COSMO_Volue_cubic_ang 313.1

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.2930468916834736

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

SMILES c1cc(cc(c1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNC(=O)c1nc(C)[nH]c(=O)c1O

InChI 1/C13H11F2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)4-9(7)15/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)/f/h16,18H

InChI_3D 1S/C13H11F2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)4-9(7)15/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)

AuxInfo 1/1/N:12,1,2,3,13,10,4,5,6,8,7,11,9,20,21,16,14,15,19,18,17/F:m/rA:32nCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s7;;s8;s10;s4;s8d10;s9s10;s11s13;d9;d11;s7;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s15;s16;s19;/rC:.8614,-4.4976,0;.8614,-5.4977,0;2.5965,-5.5027,0;1.7334,-3.9976,0;1.7245,-6.0027,0;2.6054,-4.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7201,-7.0027,0;3.4729,-4.0002,0;.4288,-4.247,0;.4276,-5.7464,0;3.028,-5.7553,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5186710

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.sdf

Formula	C₁₃H₁₁F₂N₃O₃
MW	295.25
InChIKey	WWSQELKAMVYUMG-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.383
PSA	95.08
MR	69.2459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.87893
PM7_Total_Energy_ev	-4121.07002
PM7_Electronic_Energy_ev	-25058.47695
PM7_Dipole_Debye	5.35204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	293.46
PM7_COSMO_Volue_cubic_ang	313.1
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.2930468916834736
OPENEYE_Name	~{N}-[(2,4-difluorophenyl)methyl]-5-hydroxy-2-methyl-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(cc(c1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNC(=O)c1nc(C)[nH]c(=O)c1O
InChI	1/C13H11F2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)4-9(7)15/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)/f/h16,18H
InChI_3D	1S/C13H11F2N3O3/c1-6-17-10(11(19)13(21)18-6)12(20)16-5-7-2-3-8(14)4-9(7)15/h2-4,19H,5H2,1H3,(H,16,20)(H,17,18,21)
AuxInfo	1/1/N:12,1,2,3,13,10,4,5,6,8,7,11,9,20,21,16,14,15,19,18,17/F:m/rA:32nCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s7;;s8;s10;s4;s8d10;s9s10;s11s13;d9;d11;s7;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s15;s16;s19;/rC:.8614,-4.4976,0;.8614,-5.4977,0;2.5965,-5.5027,0;1.7334,-3.9976,0;1.7245,-6.0027,0;2.6054,-4.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;1.7201,-7.0027,0;3.4729,-4.0002,0;.4288,-4.247,0;.4276,-5.7464,0;3.028,-5.7553,0;2.3535,1.9363,0;2.851,1.0689,0;3.036,1.7513,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5186710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186710.sdf