CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196356 (2539134)

Formula C₂₂H₁₆F₃N₃O₂

MW 411.39

InChIKey INCGXPFOHVMQJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.3397

PSA 71.17

MR 106.245

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.19447

PM7_Total_Energy_ev -5463.12032

PM7_Electronic_Energy_ev -40393.89472

PM7_Dipole_Debye 7.44367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 398.21

PM7_COSMO_Volue_cubic_ang 447.87

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.0592177500313715

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

SMILES c1ccc(c(c1)c2nc(nn2c3ccc(cc3)C)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Cc1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C22H16F3N3O2/c1-13-6-9-15(10-7-13)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-8-14(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3

InChI_3D 1S/C22H16F3N3O2/c1-13-6-9-15(10-7-13)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-8-14(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3

AuxInfo 1/0/N:21,1,2,3,10,6,7,5,8,9,4,11,14,15,16,12,13,17,18,19,20,22,28,29,30,23,24,25,26,27/E:(6,7)(9,10)(23,24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;;s4;d3;s6d7;s5d11;s8d9;d10s13;s11d12;s12;s13;s14;s15;s19d20;d19;s16s20s24;s17;s18;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;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;-4.6706,1.1355,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-.5068,5.553,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;-5.044,.803,0;2.6665,-1.4733,0;-1.0068,5.5522,0;-.5076,6.053,0;-.0068,5.5538,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5196356

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.sdf

Formula	C₂₂H₁₆F₃N₃O₂
MW	411.39
InChIKey	INCGXPFOHVMQJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.3397
PSA	71.17
MR	106.245
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.19447
PM7_Total_Energy_ev	-5463.12032
PM7_Electronic_Energy_ev	-40393.89472
PM7_Dipole_Debye	7.44367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	398.21
PM7_COSMO_Volue_cubic_ang	447.87
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.0592177500313715
OPENEYE_Name	2-[5-(2-hydroxyphenyl)-1-(p-tolyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccc(cc3)C)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Cc1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C22H16F3N3O2/c1-13-6-9-15(10-7-13)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-8-14(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3
InChI_3D	1S/C22H16F3N3O2/c1-13-6-9-15(10-7-13)28-21(17-4-2-3-5-18(17)29)26-20(27-28)16-11-8-14(12-19(16)30)22(23,24)25/h2-12,29-30H,1H3
AuxInfo	1/0/N:21,1,2,3,10,6,7,5,8,9,4,11,14,15,16,12,13,17,18,19,20,22,28,29,30,23,24,25,26,27/E:(6,7)(9,10)(23,24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;;s4;d3;s6d7;s5d11;s8d9;d10s13;s11d12;s12;s13;s14;s15;s19d20;d19;s16s20s24;s17;s18;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;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;-4.6706,1.1355,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-.5068,5.553,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;-5.044,.803,0;2.6665,-1.4733,0;-1.0068,5.5522,0;-.5076,6.053,0;-.0068,5.5538,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5196356
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196356.sdf