CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189916 (2532061)

Formula C₂₂H₁₆F₃N₃O₃

MW 427.39

InChIKey OQXFMEHMEKZKJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.0399

PSA 80.4

MR 107.771

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.97656

PM7_Total_Energy_ev -5757.58266

PM7_Electronic_Energy_ev -44062.87769

PM7_Dipole_Debye 6.13462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 396.43

PM7_COSMO_Volue_cubic_ang 464.21

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 3.091523933531746

OPENEYE_Name 2-[5-(2-hydroxyphenyl)-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol

SMILES c1ccc(c(c1)c2nc(nn2c3ccccc3OC)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES COc1ccccc1n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C22H16F3N3O3/c1-31-19-9-5-3-7-16(19)28-21(15-6-2-4-8-17(15)29)26-20(27-28)14-11-10-13(12-18(14)30)22(23,24)25/h2-12,29-30H,1H3

InChI_3D 1S/C22H16F3N3O3/c1-31-19-9-5-3-7-16(19)28-21(15-6-2-4-8-17(15)29)26-20(27-28)14-11-10-13(12-18(14)30)22(23,24)25/h2-12,29-30H,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,8,9,10,7,6,11,14,12,13,15,16,18,17,19,20,22,29,30,31,23,24,25,26,27,28/E:(23,24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;s3;s4;;s6;d5;s7d11;d8;d9s13;d10s15;s11d12;s12;s13;;s14;s19d20;d19;s15s20s24;s16;s18;s17s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s26;s27;/rC:-4.1303,2.7843,0;-1.3766,4.0413,0;-4.8771,2.1192,0;-.5142,4.5477,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.375,3.0413,0;-4.6706,1.1355,0;.3585,4.049,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;.369,3.0439,0;1.5863,-.7029,0;;-1.308,.9518,0;2.101,3.0517,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;1.2372,2.5478,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-1.8107,4.2894,0;-5.352,2.2756,0;-.5172,5.0477,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8073,2.79,0;-5.044,.803,0;.7897,4.3022,0;2.6665,-1.4733,0;1.8491,3.4836,0;2.3529,2.6198,0;2.5329,3.3036,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5189916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.sdf

Formula	C₂₂H₁₆F₃N₃O₃
MW	427.39
InChIKey	OQXFMEHMEKZKJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.0399
PSA	80.4
MR	107.771
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.97656
PM7_Total_Energy_ev	-5757.58266
PM7_Electronic_Energy_ev	-44062.87769
PM7_Dipole_Debye	6.13462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	396.43
PM7_COSMO_Volue_cubic_ang	464.21
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	3.091523933531746
OPENEYE_Name	2-[5-(2-hydroxyphenyl)-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccccc3OC)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	COc1ccccc1n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C22H16F3N3O3/c1-31-19-9-5-3-7-16(19)28-21(15-6-2-4-8-17(15)29)26-20(27-28)14-11-10-13(12-18(14)30)22(23,24)25/h2-12,29-30H,1H3
InChI_3D	1S/C22H16F3N3O3/c1-31-19-9-5-3-7-16(19)28-21(15-6-2-4-8-17(15)29)26-20(27-28)14-11-10-13(12-18(14)30)22(23,24)25/h2-12,29-30H,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,8,9,10,7,6,11,14,12,13,15,16,18,17,19,20,22,29,30,31,23,24,25,26,27,28/E:(23,24,25)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;d6;s2;s3;s4;;s6;d5;s7d11;d8;d9s13;d10s15;s11d12;s12;s13;;s14;s19d20;d19;s15s20s24;s16;s18;s17s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s26;s27;/rC:-4.1303,2.7843,0;-1.3766,4.0413,0;-4.8771,2.1192,0;-.5142,4.5477,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.375,3.0413,0;-4.6706,1.1355,0;.3585,4.049,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;.369,3.0439,0;1.5863,-.7029,0;;-1.308,.9518,0;2.101,3.0517,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;1.2372,2.5478,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-1.8107,4.2894,0;-5.352,2.2756,0;-.5172,5.0477,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8073,2.79,0;-5.044,.803,0;.7897,4.3022,0;2.6665,-1.4733,0;1.8491,3.4836,0;2.3529,2.6198,0;2.5329,3.3036,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5189916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189916.sdf