CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190202 (2532378)

Formula C₂₆H₂₅F₃N₆O

MW 494.52

InChIKey IKOSBIPAJNHXGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.4989

PSA 68.84

MR 132.34

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.82488

PM7_Total_Energy_ev -6339.73024

PM7_Electronic_Energy_ev -56857.09432

PM7_Dipole_Debye 13.16639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 467.63

PM7_COSMO_Volue_cubic_ang 570.16

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.821438411034815

OPENEYE_Name 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

SMILES c1cnc(cc1CN2C(=O)c3cc(cc(c3CC2)c4cn(nc4C(F)(F)F)C)Cn5ccnc5C)C

Canonical_SMILES Cc1nccc(c1)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)C)Cn1ccnc1C

InChI 1/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3

InChI_3D 1S/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3

AuxInfo 1/0/N:21,22,23,1,19,5,6,20,7,4,2,3,25,24,8,15,17,13,14,12,9,11,10,16,18,26,34,35,36,27,28,29,31,30,32,33/E:(27,28,29)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;s19;s15;s17;;s14;s13;s16;s5d15;s6d17;d16;s7s17s24;s8s23s29;s18s20s25;d18;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:6.0841,1.485,0;;.8707,1.5185,0;5.2246,2.9922,0;6.9573,1.983,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;5.2222,1.9921,0;0,1.0089,0;6.0978,3.4901,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.1002,4.4901,0;-2.86,.6161,0;1.9639,-4.5997,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8858,-2.5293,0;6.9686,2.988,0;-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;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;6.0807,.985,0;-.4326,-.2506,0;.8707,2.0185,0;4.7926,3.2439,0;7.3882,1.7294,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.6002,4.4889,0;5.6002,4.4913,0;6.1014,4.9901,0;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.6012,1.0624,0;4.1058,1.9311,0;

Duplicates CHEMBL5190202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.sdf

Formula	C₂₆H₂₅F₃N₆O
MW	494.52
InChIKey	IKOSBIPAJNHXGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.4989
PSA	68.84
MR	132.34
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.82488
PM7_Total_Energy_ev	-6339.73024
PM7_Electronic_Energy_ev	-56857.09432
PM7_Dipole_Debye	13.16639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	467.63
PM7_COSMO_Volue_cubic_ang	570.16
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.821438411034815
OPENEYE_Name	7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILES	c1cnc(cc1CN2C(=O)c3cc(cc(c3CC2)c4cn(nc4C(F)(F)F)C)Cn5ccnc5C)C
Canonical_SMILES	Cc1nccc(c1)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)C)Cn1ccnc1C
InChI	1/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3
InChI_3D	1S/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3
AuxInfo	1/0/N:21,22,23,1,19,5,6,20,7,4,2,3,25,24,8,15,17,13,14,12,9,11,10,16,18,26,34,35,36,27,28,29,31,30,32,33/E:(27,28,29)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;s19;s15;s17;;s14;s13;s16;s5d15;s6d17;d16;s7s17s24;s8s23s29;s18s20s25;d18;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:6.0841,1.485,0;;.8707,1.5185,0;5.2246,2.9922,0;6.9573,1.983,0;-2.8223,3.2071,0;-1.8444,2.998,0;1.6827,-2.8382,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;1.7371,0,0;5.2222,1.9921,0;0,1.0089,0;6.0978,3.4901,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;6.1002,4.4901,0;-2.86,.6161,0;1.9639,-4.5997,0;-.8675,1.5063,0;4.3535,1.4968,0;-.8858,-2.5293,0;6.9686,2.988,0;-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;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;6.0807,.985,0;-.4326,-.2506,0;.8707,2.0185,0;4.7926,3.2439,0;7.3882,1.7294,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;6.6002,4.4889,0;5.6002,4.4913,0;6.1014,4.9901,0;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;1.5598,-4.8941,0;2.3681,-4.3054,0;2.2583,-5.0039,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.6012,1.0624,0;4.1058,1.9311,0;
Duplicates	CHEMBL5190202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190202.sdf