CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190488 (2532720)

Formula C₂₆H₂₅F₃N₆O₃

MW 526.52

InChIKey JTNDJAJCJJIOTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 3.8993

PSA 87.3

MR 135.391

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.35534

PM7_Total_Energy_ev -6928.8839

PM7_Electronic_Energy_ev -62370.26306

PM7_Dipole_Debye 14.87025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 494.94

PM7_COSMO_Volue_cubic_ang 601.08

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.9323399049734666

OPENEYE_Name 2-[(3,5-dimethoxyphenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1,2,4-triazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

SMILES c1c(c2c(cc1Cn3cnnc3)C(=O)N(CC2)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C

Canonical_SMILES COc1cc(cc(c1)OC)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)C)Cn1cnnc1

InChI 1/C26H25F3N6O3/c1-33-13-23(24(32-33)26(27,28)29)21-8-17(11-34-14-30-31-15-34)9-22-20(21)4-5-35(25(22)36)12-16-6-18(37-2)10-19(7-16)38-3/h6-10,13-15H,4-5,11-12H2,1-3H3

InChI_3D 1S/C26H25F3N6O3/c1-33-13-23(24(32-33)26(27,28)29)21-8-17(11-34-14-30-31-15-34)9-22-20(21)4-5-35(25(22)36)12-16-6-18(37-2)10-19(7-16)38-3/h6-10,13-15H,4-5,11-12H2,1-3H3

AuxInfo 1/0/N:21,22,23,19,20,3,4,1,2,5,24,25,6,7,8,14,13,15,16,12,9,11,10,17,18,26,36,37,38,27,28,29,30,31,32,33,34,35/E:(2,3)(6,7)(14,15)(18,19)(27,28,29)(30,31)(37,38)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d6s9;s2;s9d11;s1d2;d3s4;s3d5;d4s5;s10;s11;s12;s19;;;;s13;s14;s17;d7;d8s27;d17;s6s21s29;s7s8s24;s18s20s25;d18;s15s22;s16s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;1.6827,-2.8382,0;-1.8439,2.9993,0;-2.6478,1.5956,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;5.2222,1.9921,0;6.9571,1.9804,0;6.0999,3.4991,0;.065,-2.839,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;1.9639,-4.5997,0;8.6891,1.9661,0;5.2441,5.005,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8858,-2.5293,0;-2.824,3.2057,0;-3.3229,2.3338,0;.3706,-3.7915,0;1.3752,-3.7914,0;-1.735,2.0038,0;3.4848,1.0014,0;2.6154,2.5125,0;7.819,1.4733,0;6.1067,4.4991,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;-.4326,-.2506,0;.8707,2.0185,0;6.0829,.9888,0;4.7969,3.249,0;7.3994,3.2313,0;2.158,-2.6832,0;-1.4734,3.335,0;-2.7495,1.106,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;8.4427,2.4012,0;8.9355,1.531,0;9.1242,2.2125,0;4.9911,4.5737,0;5.497,5.4363,0;4.8128,5.2579,0;-1.1162,1.0726,0;-.6188,1.9401,0;4.6012,1.0624,0;4.1058,1.9311,0;

Duplicates CHEMBL5190488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.sdf

Formula	C₂₆H₂₅F₃N₆O₃
MW	526.52
InChIKey	JTNDJAJCJJIOTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	3.8993
PSA	87.3
MR	135.391
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.35534
PM7_Total_Energy_ev	-6928.8839
PM7_Electronic_Energy_ev	-62370.26306
PM7_Dipole_Debye	14.87025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	494.94
PM7_COSMO_Volue_cubic_ang	601.08
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.9323399049734666
OPENEYE_Name	2-[(3,5-dimethoxyphenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1,2,4-triazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILES	c1c(c2c(cc1Cn3cnnc3)C(=O)N(CC2)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F)C
Canonical_SMILES	COc1cc(cc(c1)OC)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)C)Cn1cnnc1
InChI	1/C26H25F3N6O3/c1-33-13-23(24(32-33)26(27,28)29)21-8-17(11-34-14-30-31-15-34)9-22-20(21)4-5-35(25(22)36)12-16-6-18(37-2)10-19(7-16)38-3/h6-10,13-15H,4-5,11-12H2,1-3H3
InChI_3D	1S/C26H25F3N6O3/c1-33-13-23(24(32-33)26(27,28)29)21-8-17(11-34-14-30-31-15-34)9-22-20(21)4-5-35(25(22)36)12-16-6-18(37-2)10-19(7-16)38-3/h6-10,13-15H,4-5,11-12H2,1-3H3
AuxInfo	1/0/N:21,22,23,19,20,3,4,1,2,5,24,25,6,7,8,14,13,15,16,12,9,11,10,17,18,26,36,37,38,27,28,29,30,31,32,33,34,35/E:(2,3)(6,7)(14,15)(18,19)(27,28,29)(30,31)(37,38)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d6s9;s2;s9d11;s1d2;d3s4;s3d5;d4s5;s10;s11;s12;s19;;;;s13;s14;s17;d7;d8s27;d17;s6s21s29;s7s8s24;s18s20s25;d18;s15s22;s16s23;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;1.6827,-2.8382,0;-1.8439,2.9993,0;-2.6478,1.5956,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;5.2222,1.9921,0;6.9571,1.9804,0;6.0999,3.4991,0;.065,-2.839,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;1.9639,-4.5997,0;8.6891,1.9661,0;5.2441,5.005,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8858,-2.5293,0;-2.824,3.2057,0;-3.3229,2.3338,0;.3706,-3.7915,0;1.3752,-3.7914,0;-1.735,2.0038,0;3.4848,1.0014,0;2.6154,2.5125,0;7.819,1.4733,0;6.1067,4.4991,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;-.4326,-.2506,0;.8707,2.0185,0;6.0829,.9888,0;4.7969,3.249,0;7.3994,3.2313,0;2.158,-2.6832,0;-1.4734,3.335,0;-2.7495,1.106,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;8.4427,2.4012,0;8.9355,1.531,0;9.1242,2.2125,0;4.9911,4.5737,0;5.497,5.4363,0;4.8128,5.2579,0;-1.1162,1.0726,0;-.6188,1.9401,0;4.6012,1.0624,0;4.1058,1.9311,0;
Duplicates	CHEMBL5190488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190488.sdf