CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195334_p7_t0 (2538036)

Formula C₁₃H₁₄F₃N₄O

MW 299.28

InChIKey XQDIQOWTLZHTAS-USFPVWOONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.2932

PSA 85.42

MR 71.1615

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.24054

PM7_Total_Energy_ev -4216.67198

PM7_Electronic_Energy_ev -26003.37656

PM7_Dipole_Debye 23.20253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.134

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 297.22

PM7_COSMO_Volue_cubic_ang 326.74

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 12.134

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -7.9985

PM7_Electronigativity_ev 7.9985

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 7.73497790472736

OPENEYE_Name [(1~{R})-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]ammonium

SMILES c1cc(ccc1C(F)(F)F)NC(=O)C(Cc2c[nH]cn2)[NH3+]

Canonical_SMILES O=C([C@@H](Cc1c[nH]cn1)[NH3+])Nc1ccc(cc1)C(F)(F)F

InChI 1/C13H13F3N4O/c14-13(15,16)8-1-3-9(4-2-8)20-12(21)11(17)5-10-6-18-7-19-10/h1-4,6-7,11H,5,17H2,(H,18,19)(H,20,21)/p+1/fC13H14F3N4O/h17-18,20H/q+1

InChI_3D 1S/C13H13F3N4O/c14-13(15,16)8-1-3-9(4-2-8)20-12(21)11(17)5-10-6-18-7-19-10/h1-4,6-7,11H,5,17H2,(H,18,19)(H,20,21)/p+1/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,6,7,8,9,12,10,13,19,20,21,16,15,14,17,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10s11;s7;d6s9;s5s6;s12;s8s10;d10;s13;s13;s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s15;s16;s16;s17;s16;/rC:-4.1137,-.2042,0;-5.1354,-1.6064,0;-3.3013,-.7961,0;-4.323,-2.1984,0;;1.6196,0,0;-5.0267,-.6123,0;-3.4018,-1.7962,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-5.8349,-.0235,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-6.4237,-.8317,0;-5.246,.7848,0;-6.6431,.5654,0;-4.0615,.2931,0;-5.5927,-1.8085,0;-2.8448,-.592,0;-4.3773,-2.6954,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;

Duplicates CHEMBL5195334_p7_t0;CHEMBL5201458_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.sdf

Formula	C₁₃H₁₄F₃N₄O
MW	299.28
InChIKey	XQDIQOWTLZHTAS-USFPVWOONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.2932
PSA	85.42
MR	71.1615
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.24054
PM7_Total_Energy_ev	-4216.67198
PM7_Electronic_Energy_ev	-26003.37656
PM7_Dipole_Debye	23.20253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.134
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	297.22
PM7_COSMO_Volue_cubic_ang	326.74
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	12.134
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-7.9985
PM7_Electronigativity_ev	7.9985
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	7.73497790472736
OPENEYE_Name	[(1~{R})-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]ammonium
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)C(Cc2c[nH]cn2)[NH3+]
Canonical_SMILES	O=C([C@@H](Cc1c[nH]cn1)[NH3+])Nc1ccc(cc1)C(F)(F)F
InChI	1/C13H13F3N4O/c14-13(15,16)8-1-3-9(4-2-8)20-12(21)11(17)5-10-6-18-7-19-10/h1-4,6-7,11H,5,17H2,(H,18,19)(H,20,21)/p+1/fC13H14F3N4O/h17-18,20H/q+1
InChI_3D	1S/C13H13F3N4O/c14-13(15,16)8-1-3-9(4-2-8)20-12(21)11(17)5-10-6-18-7-19-10/h1-4,6-7,11H,5,17H2,(H,18,19)(H,20,21)/p+1/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,6,7,8,9,12,10,13,19,20,21,16,15,14,17,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNN+NOFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10s11;s7;d6s9;s5s6;s12;s8s10;d10;s13;s13;s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s15;s16;s16;s17;s16;/rC:-4.1137,-.2042,0;-5.1354,-1.6064,0;-3.3013,-.7961,0;-4.323,-2.1984,0;;1.6196,0,0;-5.0267,-.6123,0;-3.4018,-1.7962,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-5.8349,-.0235,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-6.4237,-.8317,0;-5.246,.7848,0;-6.6431,.5654,0;-4.0615,.2931,0;-5.5927,-1.8085,0;-2.8448,-.592,0;-4.3773,-2.6954,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-2.6465,-2.8822,0;-1.7545,-3.7807,0;
Duplicates	CHEMBL5195334_p7_t0;CHEMBL5201458_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p7_t0.sdf