CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193453 (2535950)

Formula C₂₃H₁₈F₃N₃O₂

MW 425.41

InChIKey SLVBCQMKRKBIFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

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 5.91

logP 5.6481

PSA 71.17

MR 111.211

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.60172

PM7_Total_Energy_ev -5613.14188

PM7_Electronic_Energy_ev -43071.01641

PM7_Dipole_Debye 6.97224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 412.04

PM7_COSMO_Volue_cubic_ang 472.73

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.9949273204903677

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

SMILES c1ccc(c(c1)c2nc(nn2c3ccc(cc3C)C)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Cc1ccc(c(c1)C)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C23H18F3N3O2/c1-13-7-10-18(14(2)11-13)29-22(17-5-3-4-6-19(17)30)27-21(28-29)16-9-8-15(12-20(16)31)23(24,25)26/h3-12,30-31H,1-2H3

InChI_3D 1S/C23H18F3N3O2/c1-13-7-10-18(14(2)11-13)29-22(17-5-3-4-6-19(17)30)27-21(28-29)16-9-8-15(12-20(16)31)23(24,25)26/h3-12,30-31H,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,8,6,5,4,7,9,10,13,15,14,11,12,16,17,18,19,20,23,29,30,31,24,25,26,27,28/E:(24,25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;;;s4;d3;s6d9;s5d10;s9;s7d15;d8s12;s10d11;s11;s12;s13;s15;s14;s19d20;d19;s16s20s25;s17;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s27;s28;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.372,4.0542,0;-1.3705,3.049,0;-4.6706,1.1355,0;.363,4.0568,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;.3645,3.0516,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-.5068,5.553,0;1.2328,2.5555,0;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;-1.8051,4.3041,0;-1.8039,2.7996,0;-5.044,.803,0;.7952,4.3081,0;2.6665,-1.4733,0;-.0068,5.5538,0;-1.0068,5.5522,0;-.5076,6.053,0;.9847,2.1214,0;1.4808,2.9896,0;1.6669,2.3075,0;-3.0367,-.3176,0;1.7046,.6147,0;

Duplicates CHEMBL5193453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.sdf

Formula	C₂₃H₁₈F₃N₃O₂
MW	425.41
InChIKey	SLVBCQMKRKBIFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
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	5.91
logP	5.6481
PSA	71.17
MR	111.211
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.60172
PM7_Total_Energy_ev	-5613.14188
PM7_Electronic_Energy_ev	-43071.01641
PM7_Dipole_Debye	6.97224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	412.04
PM7_COSMO_Volue_cubic_ang	472.73
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.9949273204903677
OPENEYE_Name	2-[1-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccc(cc3C)C)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Cc1ccc(c(c1)C)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C23H18F3N3O2/c1-13-7-10-18(14(2)11-13)29-22(17-5-3-4-6-19(17)30)27-21(28-29)16-9-8-15(12-20(16)31)23(24,25)26/h3-12,30-31H,1-2H3
InChI_3D	1S/C23H18F3N3O2/c1-13-7-10-18(14(2)11-13)29-22(17-5-3-4-6-19(17)30)27-21(28-29)16-9-8-15(12-20(16)31)23(24,25)26/h3-12,30-31H,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,8,6,5,4,7,9,10,13,15,14,11,12,16,17,18,19,20,23,29,30,31,24,25,26,27,28/E:(24,25,26)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;;;s4;d3;s6d9;s5d10;s9;s7d15;d8s12;s10d11;s11;s12;s13;s15;s14;s19d20;d19;s16s20s25;s17;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s27;s28;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.372,4.0542,0;-1.3705,3.049,0;-4.6706,1.1355,0;.363,4.0568,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;.3645,3.0516,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-.5068,5.553,0;1.2328,2.5555,0;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;-1.8051,4.3041,0;-1.8039,2.7996,0;-5.044,.803,0;.7952,4.3081,0;2.6665,-1.4733,0;-.0068,5.5538,0;-1.0068,5.5522,0;-.5076,6.053,0;.9847,2.1214,0;1.4808,2.9896,0;1.6669,2.3075,0;-3.0367,-.3176,0;1.7046,.6147,0;
Duplicates	CHEMBL5193453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193453.sdf