CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190717 (2532968)

Formula C₃₀H₃₁F₃N₆O

MW 548.61

InChIKey URNMGEJXPZLHRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 4.51

logP 5.9329

PSA 68.84

MR 149.454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.71281

PM7_Total_Energy_ev -6911.46782

PM7_Electronic_Energy_ev -67607.9286

PM7_Dipole_Debye 8.82038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 527.12

PM7_COSMO_Volue_cubic_ang 652.22

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.7035900836320192

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

SMILES c1cnc(cc1C)C(C2CC2)N3C(=O)c4cc(cc(c4CC3)c5cn(nc5C(F)(F)F)CC)Cn6ccnc6C

Canonical_SMILES CCn1nc(c(c1)c1cc(cc2c1CCN(C2=O)[C@H](c1nccc(c1)C)C1CC1)Cn1ccnc1C)C(F)(F)F

InChI 1/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3

InChI_3D 1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1

AuxInfo 1/0/N:26,24,25,28,20,21,1,19,5,6,22,7,4,2,3,27,8,13,17,14,23,12,9,11,10,15,29,16,18,30,38,39,40,32,31,33,34,35,36,37/E:(5,6)(31,32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;;s20;s19;s20s21;s13;s17;;s14;s26;s15s23;s16;s5d15;s6d17;d16;s7s17s27;s8s28s33;s18s22s29;d18;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;7.001,.1285,0;0,1.0089,0;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;8.001,.1262,0;-2.86,.6161,0;2.5527,-5.4081,0;-.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;-.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;8.0022,.6262,0;7.9998,-.3738,0;8.501,.125,0;-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;-.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 CHEMBL5190717

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.sdf

Formula	C₃₀H₃₁F₃N₆O
MW	548.61
InChIKey	URNMGEJXPZLHRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	4.51
logP	5.9329
PSA	68.84
MR	149.454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.71281
PM7_Total_Energy_ev	-6911.46782
PM7_Electronic_Energy_ev	-67607.9286
PM7_Dipole_Debye	8.82038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	527.12
PM7_COSMO_Volue_cubic_ang	652.22
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.7035900836320192
OPENEYE_Name	2-[(~{S})-cyclopropyl-(4-methyl-2-pyridyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILES	c1cnc(cc1C)C(C2CC2)N3C(=O)c4cc(cc(c4CC3)c5cn(nc5C(F)(F)F)CC)Cn6ccnc6C
Canonical_SMILES	CCn1nc(c(c1)c1cc(cc2c1CCN(C2=O)[C@H](c1nccc(c1)C)C1CC1)Cn1ccnc1C)C(F)(F)F
InChI	1/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3
InChI_3D	1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1
AuxInfo	1/0/N:26,24,25,28,20,21,1,19,5,6,22,7,4,2,3,27,8,13,17,14,23,12,9,11,10,15,29,16,18,30,38,39,40,32,31,33,34,35,36,37/E:(5,6)(31,32,33)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;;s20;s19;s20s21;s13;s17;;s14;s26;s15s23;s16;s5d15;s6d17;d16;s7s17s27;s8s28s33;s18s22s29;d18;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;7.001,.1285,0;0,1.0089,0;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;8.001,.1262,0;-2.86,.6161,0;2.5527,-5.4081,0;-.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;-.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;8.0022,.6262,0;7.9998,-.3738,0;8.501,.125,0;-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;-.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	CHEMBL5190717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190717.sdf