CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106087 (6385)

Formula C₂₈H₂₂F₆N₂O₂

MW 532.49

InChIKey IGCPWDNMPNIUIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 6.8237

PSA 42.31

MR 132.261

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.17604

PM7_Total_Energy_ev -7494.37356

PM7_Electronic_Energy_ev -66398.63324

PM7_Dipole_Debye 2.65369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 430.76

PM7_COSMO_Volue_cubic_ang 599.82

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.4036273062730626

OPENEYE_Name ~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide

SMILES c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C

Canonical_SMILES CN(C(=O)c1n(C)c(=O)c2c(c1c1ccccc1C)cccc2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C28H22F6N2O2/c1-16-8-4-5-9-20(16)23-21-10-6-7-11-22(21)25(37)36(3)24(23)26(38)35(2)15-17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-14H,15H2,1-3H3

InChI_3D 1S/C28H22F6N2O2/c1-16-8-4-5-9-20(16)23-21-10-6-7-11-22(21)25(37)36(3)24(23)26(38)35(2)15-17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-14H,15H2,1-3H3

AuxInfo 1/0/N:23,25,24,4,3,1,2,8,7,5,6,9,10,11,26,15,16,17,18,14,12,13,19,21,20,22,27,28,33,34,35,36,37,38,30,29,31,32/E:(12,13)(18,19)(27,28)(29,30,31,32,33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;;;s16;s17;s18;s20s21s24;s22s25s26;d20;d22;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;7.5863,-1.4054,0;8.4432,-2.914,0;9.3303,-1.4125,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;8.4347,-3.914,0;10.1998,-.9186,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.4347,-3.9225,0;7.4347,-3.9055,0;8.4262,-4.9139,0;9.706,-.0491,0;10.6937,-1.7882,0;11.0694,-.4248,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.4707,-1.3321,0;6.9756,-.4689,0;

Duplicates CHEMBL106087

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.sdf

Formula	C₂₈H₂₂F₆N₂O₂
MW	532.49
InChIKey	IGCPWDNMPNIUIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	6.8237
PSA	42.31
MR	132.261
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.17604
PM7_Total_Energy_ev	-7494.37356
PM7_Electronic_Energy_ev	-66398.63324
PM7_Dipole_Debye	2.65369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	430.76
PM7_COSMO_Volue_cubic_ang	599.82
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.4036273062730626
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-~{N},2-dimethyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)C(=O)N(C)Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C
Canonical_SMILES	CN(C(=O)c1n(C)c(=O)c2c(c1c1ccccc1C)cccc2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C28H22F6N2O2/c1-16-8-4-5-9-20(16)23-21-10-6-7-11-22(21)25(37)36(3)24(23)26(38)35(2)15-17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-14H,15H2,1-3H3
InChI_3D	1S/C28H22F6N2O2/c1-16-8-4-5-9-20(16)23-21-10-6-7-11-22(21)25(37)36(3)24(23)26(38)35(2)15-17-12-18(27(29,30)31)14-19(13-17)28(32,33)34/h4-14H,15H2,1-3H3
AuxInfo	1/0/N:23,25,24,4,3,1,2,8,7,5,6,9,10,11,26,15,16,17,18,14,12,13,19,21,20,22,27,28,33,34,35,36,37,38,30,29,31,32/E:(12,13)(18,19)(27,28)(29,30,31,32,33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;;;s16;s17;s18;s20s21s24;s22s25s26;d20;d22;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:;0,1.0089,0;3.4578,-3.7602,0;2.5919,-4.2604,0;.8707,-.4993,0;.8707,1.5185,0;3.4634,-2.7602,0;1.7227,-3.7555,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;1.7371,0,0;1.7414,1.0089,0;2.5941,-2.2553,0;1.7194,-2.7504,0;7.5863,-1.4054,0;8.4432,-2.914,0;9.3303,-1.4125,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;.8547,-2.2481,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;8.4347,-3.914,0;10.1998,-.9186,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.4347,-3.9225,0;7.4347,-3.9055,0;8.4262,-4.9139,0;9.706,-.0491,0;10.6937,-1.7882,0;11.0694,-.4248,0;-.4326,-.2506,0;-.4338,1.2576,0;3.8902,-4.0113,0;2.5913,-4.7604,0;.8712,-.9993,0;.8707,2.0185,0;3.8974,-2.5119,0;1.2898,-4.0057,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;.6036,-2.6805,0;1.1058,-1.8158,0;.4223,-1.997,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3655,.6071,0;6.3655,.6015,0;5.8683,1.1043,0;6.4707,-1.3321,0;6.9756,-.4689,0;
Duplicates	CHEMBL106087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106087.sdf