CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104370 (4538)

Formula C₂₉H₂₄F₆N₂O₂

MW 546.52

InChIKey WOGLMDYDUDVFKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

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 6.88

logP 7.1321

PSA 42.31

MR 137.227

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.04901

PM7_Total_Energy_ev -7644.50544

PM7_Electronic_Energy_ev -68059.99184

PM7_Dipole_Debye 3.07818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 458.54

PM7_COSMO_Volue_cubic_ang 626.36

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.385395048439182

OPENEYE_Name ~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-~{N},2,6,7-tetramethyl-1-oxo-4-phenyl-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C

Canonical_SMILES CN(C(=O)c1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3

InChI_3D 1S/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3

AuxInfo 1/0/N:23,24,26,25,1,2,3,4,5,6,7,8,9,10,27,14,15,16,11,17,18,12,13,19,21,20,22,28,29,34,35,36,37,38,39,31,30,32,33/E:(6,7)(8,9)(12,13)(20,21)(28,29)(30,31,32,33,34,35)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;s21;s14;s15;;;s16;s17;s18;s20s21s25;s22s26s27;d20;d22;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;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;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;8.4347,-3.914,0;10.1998,-.9187,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.4346,-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;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;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 CHEMBL104370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.sdf

Formula	C₂₉H₂₄F₆N₂O₂
MW	546.52
InChIKey	WOGLMDYDUDVFKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
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	6.88
logP	7.1321
PSA	42.31
MR	137.227
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.04901
PM7_Total_Energy_ev	-7644.50544
PM7_Electronic_Energy_ev	-68059.99184
PM7_Dipole_Debye	3.07818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	458.54
PM7_COSMO_Volue_cubic_ang	626.36
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.385395048439182
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-~{N},2,6,7-tetramethyl-1-oxo-4-phenyl-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C
Canonical_SMILES	CN(C(=O)c1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3
InChI_3D	1S/C29H24F6N2O2/c1-16-10-22-23(11-17(16)2)26(38)37(4)25(24(22)19-8-6-5-7-9-19)27(39)36(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3
AuxInfo	1/0/N:23,24,26,25,1,2,3,4,5,6,7,8,9,10,27,14,15,16,11,17,18,12,13,19,21,20,22,28,29,34,35,36,37,38,39,31,30,32,33/E:(6,7)(8,9)(12,13)(20,21)(28,29)(30,31,32,33,34,35)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;s21;s14;s15;;;s16;s17;s18;s20s21s25;s22s26s27;d20;d22;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;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;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;5.8655,.6043,0;6.7231,-.9005,0;8.4347,-3.914,0;10.1998,-.9187,0;3.4848,1.0014,0;5.8599,-.3957,0;2.6154,2.5125,0;4.9855,-1.8908,0;9.4346,-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;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;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	CHEMBL104370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104370.sdf