CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191181 (2533475)

Formula C₂₈H₂₉F₃N₆O

MW 522.58

InChIKey GFJWQGWZIAQBFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 3.96

logP 5.2358

PSA 68.84

MR 141.954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.85104

PM7_Total_Energy_ev -6639.78058

PM7_Electronic_Energy_ev -62623.33733

PM7_Dipole_Debye 8.71104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 503.43

PM7_COSMO_Volue_cubic_ang 620.81

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.7437649325050772

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

SMILES c1cnc(cc1CC)CN2C(=O)c3cc(cc(c3CC2)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5C

Canonical_SMILES CCc1ccnc(c1)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)CC)Cn1ccnc1C

InChI 1/C28H29F3N6O/c1-4-19-6-8-33-21(12-19)16-36-10-7-22-23(25-17-37(5-2)34-26(25)28(29,30)31)13-20(14-24(22)27(36)38)15-35-11-9-32-18(35)3/h6,8-9,11-14,17H,4-5,7,10,15-16H2,1-3H3

InChI_3D 1S/C28H29F3N6O/c1-4-19-6-8-33-21(12-19)16-36-10-7-22-23(25-17-37(5-2)34-26(25)28(29,30)31)13-20(14-24(22)27(36)38)15-35-11-9-32-18(35)3/h6,8-9,11-14,17H,4-5,7,10,15-16H2,1-3H3

AuxInfo 1/0/N:22,23,21,24,27,1,19,5,6,20,7,4,2,3,25,26,8,17,13,14,15,12,9,11,10,16,18,28,36,37,38,30,29,31,32,34,33,35/E:(29,30,31)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;s19;s17;;;s13s22;s14;s15;s23;s16;s5d15;s6d17;d16;s7s17s25;s8s27s31;s18s20s26;d18;s28;s28;s28;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;s26;s26;s27;s27;/rC:6.9596,2.9932,0;;.8707,1.5185,0;5.2246,2.9973,0;6.9572,1.988,0;-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;6.0932,3.4928,0;0,1.0089,0;5.2222,1.9921,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.86,.6161,0;6.098,5.4928,0;2.5527,-5.4081,0;6.0956,4.4928,0;-.8675,1.5063,0;4.3535,1.4968,0;1.9639,-4.5997,0;-.8858,-2.5293,0;6.0884,1.4824,0;-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;7.3928,3.2428,0;-.4326,-.2506,0;.8707,2.0185,0;4.7925,3.249,0;7.3903,1.7383,0;-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;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;5.598,5.494,0;6.598,5.4916,0;6.0992,5.9928,0;2.1485,-5.7024,0;2.9568,-5.1137,0;2.847,-5.8122,0;5.5956,4.494,0;6.5956,4.4916,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.1058,1.9311,0;4.6012,1.0624,0;2.3681,-4.3054,0;1.5598,-4.8941,0;

Duplicates CHEMBL5191181

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.sdf

Formula	C₂₈H₂₉F₃N₆O
MW	522.58
InChIKey	GFJWQGWZIAQBFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	3.96
logP	5.2358
PSA	68.84
MR	141.954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.85104
PM7_Total_Energy_ev	-6639.78058
PM7_Electronic_Energy_ev	-62623.33733
PM7_Dipole_Debye	8.71104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	503.43
PM7_COSMO_Volue_cubic_ang	620.81
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.7437649325050772
OPENEYE_Name	2-[(4-ethyl-2-pyridyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILES	c1cnc(cc1CC)CN2C(=O)c3cc(cc(c3CC2)c4cn(nc4C(F)(F)F)CC)Cn5ccnc5C
Canonical_SMILES	CCc1ccnc(c1)CN1CCc2c(C1=O)cc(cc2c1cn(nc1C(F)(F)F)CC)Cn1ccnc1C
InChI	1/C28H29F3N6O/c1-4-19-6-8-33-21(12-19)16-36-10-7-22-23(25-17-37(5-2)34-26(25)28(29,30)31)13-20(14-24(22)27(36)38)15-35-11-9-32-18(35)3/h6,8-9,11-14,17H,4-5,7,10,15-16H2,1-3H3
InChI_3D	1S/C28H29F3N6O/c1-4-19-6-8-33-21(12-19)16-36-10-7-22-23(25-17-37(5-2)34-26(25)28(29,30)31)13-20(14-24(22)27(36)38)15-35-11-9-32-18(35)3/h6,8-9,11-14,17H,4-5,7,10,15-16H2,1-3H3
AuxInfo	1/0/N:22,23,21,24,27,1,19,5,6,20,7,4,2,3,25,26,8,17,13,14,15,12,9,11,10,16,18,28,36,37,38,30,29,31,32,34,33,35/E:(29,30,31)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d6;;d2;d8s9;s3;s9d11;s1d4;s2d3;s4;s10;;s11;s12;s19;s17;;;s13s22;s14;s15;s23;s16;s5d15;s6d17;d16;s7s17s25;s8s27s31;s18s20s26;d18;s28;s28;s28;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;s26;s26;s27;s27;/rC:6.9596,2.9932,0;;.8707,1.5185,0;5.2246,2.9973,0;6.9572,1.988,0;-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;6.0932,3.4928,0;0,1.0089,0;5.2222,1.9921,0;.065,-2.839,0;-2.6522,1.5942,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.86,.6161,0;6.098,5.4928,0;2.5527,-5.4081,0;6.0956,4.4928,0;-.8675,1.5063,0;4.3535,1.4968,0;1.9639,-4.5997,0;-.8858,-2.5293,0;6.0884,1.4824,0;-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;7.3928,3.2428,0;-.4326,-.2506,0;.8707,2.0185,0;4.7925,3.249,0;7.3903,1.7383,0;-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;-2.3709,.5122,0;-3.3491,.72,0;-2.9639,.127,0;5.598,5.494,0;6.598,5.4916,0;6.0992,5.9928,0;2.1485,-5.7024,0;2.9568,-5.1137,0;2.847,-5.8122,0;5.5956,4.494,0;6.5956,4.4916,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.1058,1.9311,0;4.6012,1.0624,0;2.3681,-4.3054,0;1.5598,-4.8941,0;
Duplicates	CHEMBL5191181
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191181.sdf