CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195334_p0_t1 (2538035)

Formula C₁₃H₁₄F₃N₄O

MW 299.28

InChIKey XQDIQOWTLZHTAS-GTPXUNBZNA-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 14.62229

PM7_Total_Energy_ev -4216.33359

PM7_Electronic_Energy_ev -25176.0637

PM7_Dipole_Debye 16.71175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.636

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 305.99

PM7_COSMO_Volue_cubic_ang 332.08

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 12.636

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -8.45

PM7_Electronigativity_ev 8.45

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 8.528726708074535

OPENEYE_Name [(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]ammonium

SMILES c1cc(ccc1C(F)(F)F)NC(=O)C(Cc2cnc[nH]2)[NH3+]

Canonical_SMILES O=C([C@@H](Cc1cnc[nH]1)[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/h17,19-20H/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:1,2,3,4,11,5,6,7,8,9,12,10,13,19,20,21,17,14,15,16,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10s11;s7;s5d6;s6s9;s8s10;s12;d10;s13;s13;s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s15;s16;s17;s17;s17;/rC:-.9689,5.3857,0;-2.6192,5.9212,0;-1.2791,4.4296,0;-2.9294,4.9651,0;;1.3131,.9519,0;-1.6405,6.1267,0;-2.261,4.2144,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-1.3318,7.0779,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-2.283,7.3865,0;-.3806,6.7692,0;-1.0232,8.029,0;-.48,5.4906,0;-2.9533,6.2932,0;-.9433,4.0591,0;-3.4187,4.8624,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates CHEMBL5195334_p0_t1;CHEMBL5195334_p7_t1;CHEMBL5201458_p0_t1;CHEMBL5201458_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.sdf

Formula	C₁₃H₁₄F₃N₄O
MW	299.28
InChIKey	XQDIQOWTLZHTAS-GTPXUNBZNA-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	14.62229
PM7_Total_Energy_ev	-4216.33359
PM7_Electronic_Energy_ev	-25176.0637
PM7_Dipole_Debye	16.71175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.636
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	305.99
PM7_COSMO_Volue_cubic_ang	332.08
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	12.636
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-8.45
PM7_Electronigativity_ev	8.45
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	8.528726708074535
OPENEYE_Name	[(1~{R})-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]ammonium
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)C(Cc2cnc[nH]2)[NH3+]
Canonical_SMILES	O=C([C@@H](Cc1cnc[nH]1)[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/h17,19-20H/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:1,2,3,4,11,5,6,7,8,9,12,10,13,19,20,21,17,14,15,16,18/E:(1,2)(3,4)(14,15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10s11;s7;s5d6;s6s9;s8s10;s12;d10;s13;s13;s13;s1;s2;s3;s4;s5;s6;s11;s11;s12;s15;s16;s17;s17;s17;/rC:-.9689,5.3857,0;-2.6192,5.9212,0;-1.2791,4.4296,0;-2.9294,4.9651,0;;1.3131,.9519,0;-1.6405,6.1267,0;-2.261,4.2144,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-1.3318,7.0779,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-.9221,2.7287,0;-2.283,7.3865,0;-.3806,6.7692,0;-1.0232,8.029,0;-.48,5.4906,0;-2.9533,6.2932,0;-.9433,4.0591,0;-3.4187,4.8624,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	CHEMBL5195334_p0_t1;CHEMBL5195334_p7_t1;CHEMBL5201458_p0_t1;CHEMBL5201458_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t1.sdf