CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195334_p0_t0 (2538034)

Formula C₁₃H₁₃F₃N₄O

MW 298.27

InChIKey XQDIQOWTLZHTAS-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.7103

PSA 83.8

MR 69.9038

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.29134

PM7_Total_Energy_ev -4209.7694

PM7_Electronic_Energy_ev -25607.57827

PM7_Dipole_Debye 9.55942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 296.27

PM7_COSMO_Volue_cubic_ang 325.02

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.664971941122355

OPENEYE_Name (2~{R})-2-amino-3-(1~{H}-imidazol-4-yl)-~{N}-[4-(trifluoromethyl)phenyl]propanamide

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

Canonical_SMILES O=C([C@@H](Cc1c[nH]cn1)N)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)/f/h18,20H

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)/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:34cCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/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;/rC:-3.2354,-5.8109,0;-1.8331,-6.8325,0;-2.6435,-4.9984,0;-1.2412,-6.0201,0;;1.6196,0,0;-2.8273,-6.7238,0;-1.6434,-5.0989,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-3.4161,-7.532,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-2.6079,-8.1209,0;-4.2243,-6.9432,0;-4.005,-8.3403,0;-3.7327,-5.7587,0;-1.6311,-7.2899,0;-2.8476,-4.542,0;-.7442,-6.0745,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;

Duplicates CHEMBL5195334_p0_t0;CHEMBL5201458_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.sdf

Formula	C₁₃H₁₃F₃N₄O
MW	298.27
InChIKey	XQDIQOWTLZHTAS-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.7103
PSA	83.8
MR	69.9038
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.29134
PM7_Total_Energy_ev	-4209.7694
PM7_Electronic_Energy_ev	-25607.57827
PM7_Dipole_Debye	9.55942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	296.27
PM7_COSMO_Volue_cubic_ang	325.02
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.664971941122355
OPENEYE_Name	(2~{R})-2-amino-3-(1~{H}-imidazol-4-yl)-~{N}-[4-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)C(Cc2c[nH]cn2)N
Canonical_SMILES	O=C([C@@H](Cc1c[nH]cn1)N)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)/f/h18,20H
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)/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:34cCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHH/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;/rC:-3.2354,-5.8109,0;-1.8331,-6.8325,0;-2.6435,-4.9984,0;-1.2412,-6.0201,0;;1.6196,0,0;-2.8273,-6.7238,0;-1.6434,-5.0989,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-3.4161,-7.532,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-2.6079,-8.1209,0;-4.2243,-6.9432,0;-4.005,-8.3403,0;-3.7327,-5.7587,0;-1.6311,-7.2899,0;-2.8476,-4.542,0;-.7442,-6.0745,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;
Duplicates	CHEMBL5195334_p0_t0;CHEMBL5201458_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195334_p0_t0.sdf