CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195031 (2537694)

Formula C₂₇H₂₆F₃N₅O₃

MW 525.53

InChIKey KDFFNVCQAAKSPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.31

logP 4.5043

PSA 74.41

MR 137.596

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.26187

PM7_Total_Energy_ev -6879.54508

PM7_Electronic_Energy_ev -62325.60097

PM7_Dipole_Debye 12.83609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 497.65

PM7_COSMO_Volue_cubic_ang 605.42

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.808785261102977

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

SMILES c1c(c2c(cc1Cn3ccnc3)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)Cn1cncc1

InChI 1/C27H26F3N5O3/c1-33-15-24(25(32-33)27(28,29)30)22-10-18(13-34-7-5-31-16-34)11-23-21(22)4-6-35(26(23)36)14-17-8-19(37-2)12-20(9-17)38-3/h5,7-12,15-16H,4,6,13-14H2,1-3H3

InChI_3D 1S/C27H26F3N5O3/c1-33-15-24(25(32-33)27(28,29)30)22-10-18(13-34-7-5-31-16-34)11-23-21(22)4-6-35(26(23)36)14-17-8-19(37-2)12-20(9-17)38-3/h5,7-12,15-16H,4,6,13-14H2,1-3H3

AuxInfo 1/0/N:22,23,24,20,6,21,7,3,4,1,2,5,25,26,8,9,15,14,16,17,13,10,12,11,18,19,27,36,37,38,28,29,31,30,32,33,34,35/E:(2,3)(8,9)(19,20)(28,29,30)(37,38)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d6;;;d1;d8s10;s2;s10d12;s1d2;d3s4;s3d5;d4s5;s11;s12;s13;s20;;;;s14;s15;s18;s6d9;d18;s7s9s25;s8s22s29;s19s21s26;d19;s16s23;s17s24;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;-2.6522,1.5942,0;.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;-3.3218,2.3392,0;.3706,-3.7915,0;-1.735,2.0038,0;1.3752,-3.7914,0;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;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;-2.7561,1.1052,0;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 CHEMBL5195031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.sdf

Formula	C₂₇H₂₆F₃N₅O₃
MW	525.53
InChIKey	KDFFNVCQAAKSPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.31
logP	4.5043
PSA	74.41
MR	137.596
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.26187
PM7_Total_Energy_ev	-6879.54508
PM7_Electronic_Energy_ev	-62325.60097
PM7_Dipole_Debye	12.83609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	497.65
PM7_COSMO_Volue_cubic_ang	605.42
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.808785261102977
OPENEYE_Name	2-[(3,5-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILES	c1c(c2c(cc1Cn3ccnc3)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)Cn1cncc1
InChI	1/C27H26F3N5O3/c1-33-15-24(25(32-33)27(28,29)30)22-10-18(13-34-7-5-31-16-34)11-23-21(22)4-6-35(26(23)36)14-17-8-19(37-2)12-20(9-17)38-3/h5,7-12,15-16H,4,6,13-14H2,1-3H3
InChI_3D	1S/C27H26F3N5O3/c1-33-15-24(25(32-33)27(28,29)30)22-10-18(13-34-7-5-31-16-34)11-23-21(22)4-6-35(26(23)36)14-17-8-19(37-2)12-20(9-17)38-3/h5,7-12,15-16H,4,6,13-14H2,1-3H3
AuxInfo	1/0/N:22,23,24,20,6,21,7,3,4,1,2,5,25,26,8,9,15,14,16,17,13,10,12,11,18,19,27,36,37,38,28,29,31,30,32,33,34,35/E:(2,3)(8,9)(19,20)(28,29,30)(37,38)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d6;;;d1;d8s10;s2;s10d12;s1d2;d3s4;s3d5;d4s5;s11;s12;s13;s20;;;;s14;s15;s18;s6d9;d18;s7s9s25;s8s22s29;s19s21s26;d19;s16s23;s17s24;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;.8707,1.5185,0;6.0863,1.4888,0;5.229,2.9973,0;6.9639,2.9855,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;-2.6522,1.5942,0;.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;-3.3218,2.3392,0;.3706,-3.7915,0;-1.735,2.0038,0;1.3752,-3.7914,0;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;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;-2.7561,1.1052,0;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	CHEMBL5195031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195031.sdf