CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106864 (7282)

Formula C₂₇H₁₉F₇N₂O₂

MW 536.46

InChIKey ZLBVSSWQRYZKCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 60

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 6.42

logP 6.6544

PSA 42.31

MR 127.253

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.80811

PM7_Total_Energy_ev -7796.43104

PM7_Electronic_Energy_ev -66874.65921

PM7_Dipole_Debye 4.17858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 422.05

PM7_COSMO_Volue_cubic_ang 582.09

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.4534081579631075

OPENEYE_Name ~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-~{N},2-dimethyl-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)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccc2

InChI 1/C27H19F7N2O2/c1-35(14-15-11-17(26(29,30)31)13-18(12-15)27(32,33)34)25(38)23-22(16-7-9-19(28)10-8-16)20-5-3-4-6-21(20)24(37)36(23)2/h3-13H,14H2,1-2H3

InChI_3D 1S/C27H19F7N2O2/c1-35(14-15-11-17(26(29,30)31)13-18(12-15)27(32,33)34)25(38)23-22(16-7-9-19(28)10-8-16)20-5-3-4-6-21(20)24(37)36(23)2/h3-13H,14H2,1-2H3

AuxInfo 1/0/N:24,23,1,2,3,4,5,6,7,8,9,10,11,25,15,12,16,17,18,13,14,19,21,20,22,26,27,32,33,34,35,36,37,38,29,28,30,31/E:(7,8)(9,10)(11,12)(17,18)(26,27)(29,30,31,32,33,34)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;s5d6;d3;d4s13;d9s10;s9d11;d10s11;s7d8;s12s13;s14;d19;s21;;;s15;s16;s17;s20s21s23;s22s24s25;d20;d22;s18;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4533,-3.7628,0;1.7183,-3.7531,0;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;7.5863,-1.4054,0;8.4432,-2.914,0;9.3303,-1.4125,0;2.5829,-4.2656,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;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;2.5774,-5.2656,0;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;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;3.8856,-4.0139,0;1.2832,-3.9994,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;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 CHEMBL106864

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.sdf

Formula	C₂₇H₁₉F₇N₂O₂
MW	536.46
InChIKey	ZLBVSSWQRYZKCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	60
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	6.42
logP	6.6544
PSA	42.31
MR	127.253
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.80811
PM7_Total_Energy_ev	-7796.43104
PM7_Electronic_Energy_ev	-66874.65921
PM7_Dipole_Debye	4.17858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	422.05
PM7_COSMO_Volue_cubic_ang	582.09
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.4534081579631075
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-~{N},2-dimethyl-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)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1c(C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C)n(C)c(=O)c2c1cccc2
InChI	1/C27H19F7N2O2/c1-35(14-15-11-17(26(29,30)31)13-18(12-15)27(32,33)34)25(38)23-22(16-7-9-19(28)10-8-16)20-5-3-4-6-21(20)24(37)36(23)2/h3-13H,14H2,1-2H3
InChI_3D	1S/C27H19F7N2O2/c1-35(14-15-11-17(26(29,30)31)13-18(12-15)27(32,33)34)25(38)23-22(16-7-9-19(28)10-8-16)20-5-3-4-6-21(20)24(37)36(23)2/h3-13H,14H2,1-2H3
AuxInfo	1/0/N:24,23,1,2,3,4,5,6,7,8,9,10,11,25,15,12,16,17,18,13,14,19,21,20,22,26,27,32,33,34,35,36,37,38,29,28,30,31/E:(7,8)(9,10)(11,12)(17,18)(26,27)(29,30,31,32,33,34)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;;s5d6;d3;d4s13;d9s10;s9d11;d10s11;s7d8;s12s13;s14;d19;s21;;;s15;s16;s17;s20s21s23;s22s24s25;d20;d22;s18;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4589,-2.7576,0;1.7239,-2.7479,0;3.4533,-3.7628,0;1.7183,-3.7531,0;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;7.5863,-1.4054,0;8.4432,-2.914,0;9.3303,-1.4125,0;2.5829,-4.2656,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9911,-.8908,0;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;2.5774,-5.2656,0;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;.8712,-.9993,0;.8707,2.0185,0;3.8929,-2.5094,0;1.2926,-2.4949,0;3.8856,-4.0139,0;1.2832,-3.9994,0;7.1474,-2.6523,0;8.4625,-.4089,0;9.7477,-2.6719,0;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	CHEMBL106864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106864.sdf