CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198319 (2541239)

Formula C₃₀H₃₁F₃N₆O₂

MW 564.61

InChIKey YCIMDILXHOWXJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.6331

PSA 78.07

MR 150.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.73157

PM7_Total_Energy_ev -7206.3047

PM7_Electronic_Energy_ev -70520.12919

PM7_Dipole_Debye 11.23834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 535.77

PM7_COSMO_Volue_cubic_ang 664.42

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.742462893194594

OPENEYE_Name 2-[(~{R})-cyclopropyl-(4-methoxy-2-pyridyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one

SMILES c1cnc(cc1OC)C(C2CC2)N3C(=O)c4cc(cc(c4CC3)c5cn(nc5C(F)(F)F)CC)Cn6ccnc6C

Canonical_SMILES COc1ccnc(c1)[C@H](N1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)CC)Cn1ccnc1C)C1CC1

InChI 1/C30H31F3N6O2/c1-4-38-17-25(28(36-38)30(31,32)33)23-13-19(16-37-12-10-34-18(37)2)14-24-22(23)8-11-39(29(24)40)27(20-5-6-20)26-15-21(41-3)7-9-35-26/h7,9-10,12-15,17,20,27H,4-6,8,11,16H2,1-3H3

InChI_3D 1S/C30H31F3N6O2/c1-4-38-17-25(28(36-38)30(31,32)33)23-13-19(16-37-12-10-34-18(37)2)14-24-22(23)8-11-39(29(24)40)27(20-5-6-20)26-15-21(41-3)7-9-35-26/h7,9-10,12-15,17,20,27H,4-6,8,11,16H2,1-3H3/t27-/m1/s1

AuxInfo 1/0/N:25,24,26,28,20,21,1,19,5,6,22,7,2,3,4,27,8,17,13,23,14,12,9,11,10,15,29,16,18,30,39,40,41,32,31,33,34,35,36,37,38/E:(5,6)(31,32,33)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s2d3;s1d4;s4;s10;;s11;s12;;s20;s19;s20s21;s17;;;s13;s25;s15s23;s16;s5d15;s6d17;d16;s7s17s27;s8s28s33;s18s22s29;d18;s14s26;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:6.5014,-.7378,0;;.8707,1.5185,0;6.5056,.9972,0;5.4962,-.7354,0;-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;0,1.0089,0;7.001,.1285,0;5.5004,.9996,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;4.9085,4.0289,0;3.9708,4.3763,0;3.4805,-.0073,0;4.1381,3.3885,0;-2.86,.6161,0;2.5527,-5.4081,0;8.5031,.991,0;-.8675,1.5063,0;1.9639,-4.5997,0;5.005,1.8683,0;-.8858,-2.5293,0;4.9906,.1333,0;-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;8.001,.1262,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;6.751,-1.171,0;-.4326,-.2506,0;.8707,2.0185,0;6.7572,1.4293,0;5.2465,-1.1685,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;5.1608,4.4606,0;5.29,3.7057,0;3.4708,4.3795,0;4.0606,4.8682,0;3.9733,.077,0;3.6487,-.4782,0;3.6672,3.2203,0;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;2.1485,-5.7024,0;2.9568,-5.1137,0;2.847,-5.8122,0;8.0706,1.242,0;8.9355,.74,0;8.7541,1.4234,0;-.6188,1.9401,0;-1.1162,1.0726,0;2.3681,-4.3054,0;1.5598,-4.8941,0;5.4393,2.116,0;

Duplicates CHEMBL5198319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.sdf

Formula	C₃₀H₃₁F₃N₆O₂
MW	564.61
InChIKey	YCIMDILXHOWXJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.6331
PSA	78.07
MR	150.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.73157
PM7_Total_Energy_ev	-7206.3047
PM7_Electronic_Energy_ev	-70520.12919
PM7_Dipole_Debye	11.23834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	535.77
PM7_COSMO_Volue_cubic_ang	664.42
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.742462893194594
OPENEYE_Name	2-[(~{R})-cyclopropyl-(4-methoxy-2-pyridyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILES	c1cnc(cc1OC)C(C2CC2)N3C(=O)c4cc(cc(c4CC3)c5cn(nc5C(F)(F)F)CC)Cn6ccnc6C
Canonical_SMILES	COc1ccnc(c1)[C@H](N1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)CC)Cn1ccnc1C)C1CC1
InChI	1/C30H31F3N6O2/c1-4-38-17-25(28(36-38)30(31,32)33)23-13-19(16-37-12-10-34-18(37)2)14-24-22(23)8-11-39(29(24)40)27(20-5-6-20)26-15-21(41-3)7-9-35-26/h7,9-10,12-15,17,20,27H,4-6,8,11,16H2,1-3H3
InChI_3D	1S/C30H31F3N6O2/c1-4-38-17-25(28(36-38)30(31,32)33)23-13-19(16-37-12-10-34-18(37)2)14-24-22(23)8-11-39(29(24)40)27(20-5-6-20)26-15-21(41-3)7-9-35-26/h7,9-10,12-15,17,20,27H,4-6,8,11,16H2,1-3H3/t27-/m1/s1
AuxInfo	1/0/N:25,24,26,28,20,21,1,19,5,6,22,7,2,3,4,27,8,17,13,23,14,12,9,11,10,15,29,16,18,30,39,40,41,32,31,33,34,35,36,37,38/E:(5,6)(31,32,33)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s2d3;s1d4;s4;s10;;s11;s12;;s20;s19;s20s21;s17;;;s13;s25;s15s23;s16;s5d15;s6d17;d16;s7s17s27;s8s28s33;s18s22s29;d18;s14s26;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:6.5014,-.7378,0;;.8707,1.5185,0;6.5056,.9972,0;5.4962,-.7354,0;-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;0,1.0089,0;7.001,.1285,0;5.5004,.9996,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;4.9085,4.0289,0;3.9708,4.3763,0;3.4805,-.0073,0;4.1381,3.3885,0;-2.86,.6161,0;2.5527,-5.4081,0;8.5031,.991,0;-.8675,1.5063,0;1.9639,-4.5997,0;5.005,1.8683,0;-.8858,-2.5293,0;4.9906,.1333,0;-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;8.001,.1262,0;-.5762,-1.5785,0;-1.1955,-3.4802,0;-1.8367,-2.2197,0;6.751,-1.171,0;-.4326,-.2506,0;.8707,2.0185,0;6.7572,1.4293,0;5.2465,-1.1685,0;-3.0257,3.6639,0;-1.4734,3.3333,0;2.158,-2.6832,0;2.923,-.8903,0;2.2806,-.8867,0;5.1608,4.4606,0;5.29,3.7057,0;3.4708,4.3795,0;4.0606,4.8682,0;3.9733,.077,0;3.6487,-.4782,0;3.6672,3.2203,0;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;2.1485,-5.7024,0;2.9568,-5.1137,0;2.847,-5.8122,0;8.0706,1.242,0;8.9355,.74,0;8.7541,1.4234,0;-.6188,1.9401,0;-1.1162,1.0726,0;2.3681,-4.3054,0;1.5598,-4.8941,0;5.4393,2.116,0;
Duplicates	CHEMBL5198319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198319.sdf