CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191626 (2533965)

Formula C₁₄H₁₂F₃N₃O₃

MW 327.27

InChIKey XASHXPHBRSAPCA-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

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 1.52

logP 2.1236

PSA 95.08

MR 74.3319

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.58078

PM7_Total_Energy_ev -4723.79513

PM7_Electronic_Energy_ev -29042.21709

PM7_Dipole_Debye 6.80707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 320.53

PM7_COSMO_Volue_cubic_ang 344.08

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.3690462853073817

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

SMILES c1cc(ccc1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)C(F)(F)F

Canonical_SMILES O=C(c1nc(C)[nH]c(=O)c1O)NCc1ccc(cc1)C(F)(F)F

InChI 1/C14H12F3N3O3/c1-7-19-10(11(21)13(23)20-7)12(22)18-6-8-2-4-9(5-3-8)14(15,16)17/h2-5,21H,6H2,1H3,(H,18,22)(H,19,20,23)/f/h18,20H

InChI_3D 1S/C14H12F3N3O3/c1-7-19-10(11(21)13(23)20-7)12(22)18-6-8-2-4-9(5-3-8)14(15,16)17/h2-5,21H,6H2,1H3,(H,18,22)(H,19,20,23)

AuxInfo 1/1/N:12,1,2,3,4,13,10,5,6,8,7,11,9,14,21,22,23,17,15,16,20,19,18/E:(2,3)(4,5)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s10;s5;s6;s8d10;s9s10;s11s13;d9;d11;s7;s14;s14;s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s16;s17;s20;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;;.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;1.7334,-7.008,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;2.7334,-7.008,0;.7334,-7.008,0;1.7334,-8.008,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;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 CHEMBL5191626

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.sdf

Formula	C₁₄H₁₂F₃N₃O₃
MW	327.27
InChIKey	XASHXPHBRSAPCA-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
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	1.52
logP	2.1236
PSA	95.08
MR	74.3319
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.58078
PM7_Total_Energy_ev	-4723.79513
PM7_Electronic_Energy_ev	-29042.21709
PM7_Dipole_Debye	6.80707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	320.53
PM7_COSMO_Volue_cubic_ang	344.08
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.3690462853073817
OPENEYE_Name	5-hydroxy-2-methyl-6-oxo-~{N}-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2c(c(=O)[nH]c(n2)C)O)C(F)(F)F
Canonical_SMILES	O=C(c1nc(C)[nH]c(=O)c1O)NCc1ccc(cc1)C(F)(F)F
InChI	1/C14H12F3N3O3/c1-7-19-10(11(21)13(23)20-7)12(22)18-6-8-2-4-9(5-3-8)14(15,16)17/h2-5,21H,6H2,1H3,(H,18,22)(H,19,20,23)/f/h18,20H
InChI_3D	1S/C14H12F3N3O3/c1-7-19-10(11(21)13(23)20-7)12(22)18-6-8-2-4-9(5-3-8)14(15,16)17/h2-5,21H,6H2,1H3,(H,18,22)(H,19,20,23)
AuxInfo	1/1/N:12,1,2,3,4,13,10,5,6,8,7,11,9,14,21,22,23,17,15,16,20,19,18/E:(2,3)(4,5)(15,16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s10;s5;s6;s8d10;s9s10;s11s13;d9;d11;s7;s14;s14;s14;s1;s2;s3;s4;s12;s12;s12;s13;s13;s16;s17;s20;/rC:2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;1.7334,-3.9976,0;1.7334,-6.008,0;;.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;1.7334,-7.008,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;2.7334,-7.008,0;.7334,-7.008,0;1.7334,-8.008,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;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	CHEMBL5191626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191626.sdf