CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186447 (2528299)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey CRBPDALLOOMGAV-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 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 6.5126

PSA 53.35

MR 109.593

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.81614

PM7_Total_Energy_ev -5337.50834

PM7_Electronic_Energy_ev -37787.82824

PM7_Dipole_Debye 3.80752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 409.49

PM7_COSMO_Volue_cubic_ang 455.63

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 3.3084081793034077

OPENEYE_Name 4-[6-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridyl]phenol

SMILES c1cc(ccc1c2cc(nc(c2)c3ccc(cc3)O)c4ccc(cc4)O)C(F)(F)F

Canonical_SMILES Oc1ccc(cc1)c1cc(cc(n1)c1ccc(cc1)O)c1ccc(cc1)C(F)(F)F

InChI 1/C24H16F3NO2/c25-24(26,27)19-7-1-15(2-8-19)18-13-22(16-3-9-20(29)10-4-16)28-23(14-18)17-5-11-21(30)12-6-17/h1-14,29-30H

InChI_3D 1S/C24H16F3NO2/c25-24(26,27)19-7-1-15(2-8-19)18-13-22(16-3-9-20(29)10-4-16)28-23(14-18)17-5-11-21(30)12-6-17/h1-14,29-30H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,28,29,30,25,26,27/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;s3d4;s5d6;d13s14s15;s7d8;s9d10;s11d12;s13s16;d14s17;s19;d22s23;s20;s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;.8675,-2.5027,0;-.8675,-2.5027,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;0,-3.0104,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;0,-4.0104,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;1,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3024,3.2508,0;2.5959,.9951,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-3.9016,1.7425,0;-2.6071,4.0002,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;4.348,3.9976,0;

Duplicates CHEMBL5186447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	CRBPDALLOOMGAV-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	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	6.5126
PSA	53.35
MR	109.593
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.81614
PM7_Total_Energy_ev	-5337.50834
PM7_Electronic_Energy_ev	-37787.82824
PM7_Dipole_Debye	3.80752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	409.49
PM7_COSMO_Volue_cubic_ang	455.63
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	3.3084081793034077
OPENEYE_Name	4-[6-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1cc(ccc1c2cc(nc(c2)c3ccc(cc3)O)c4ccc(cc4)O)C(F)(F)F
Canonical_SMILES	Oc1ccc(cc1)c1cc(cc(n1)c1ccc(cc1)O)c1ccc(cc1)C(F)(F)F
InChI	1/C24H16F3NO2/c25-24(26,27)19-7-1-15(2-8-19)18-13-22(16-3-9-20(29)10-4-16)28-23(14-18)17-5-11-21(30)12-6-17/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)19-7-1-15(2-8-19)18-13-22(16-3-9-20(29)10-4-16)28-23(14-18)17-5-11-21(30)12-6-17/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,28,29,30,25,26,27/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s1d2;s3d4;s5d6;d13s14s15;s7d8;s9d10;s11d12;s13s16;d14s17;s19;d22s23;s20;s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;.8675,-2.5027,0;-.8675,-2.5027,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;0,-3.0104,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;0,-4.0104,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;1,-4.0104,0;-1,-4.0104,0;0,-5.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3024,3.2508,0;2.5959,.9951,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-3.9016,1.7425,0;-2.6071,4.0002,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;4.348,3.9976,0;
Duplicates	CHEMBL5186447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186447.sdf