CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105629 (5831)

Formula C₂₇H₁₉ClF₆N₂O₂

MW 552.91

InChIKey WSOAGJHOEMAOEO-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 6.9

logP 7.1687

PSA 42.31

MR 132.305

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.456

PM7_Total_Energy_ev -7597.76808

PM7_Electronic_Energy_ev -65445.60969

PM7_Dipole_Debye 4.22393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 442.45

PM7_COSMO_Volue_cubic_ang 601.75

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.566474935400517

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

SMILES c1ccc(cc1)c2c3cc(ccc3c(=O)n(c2C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c1ccccc1)c(n(c2=O)C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3

InChI_3D 1S/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3

AuxInfo 1/0/N:24,23,1,2,3,4,5,7,6,9,10,11,8,25,15,12,16,17,18,13,14,19,21,20,22,26,27,38,32,33,34,35,36,37,29,28,30,31/E:(4,5)(6,7)(10,11)(17,18)(26,27)(29,30,31,32,33,34)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s8d13;d9s10;s9d11;d10s11;s7d8;s12s14;s13;d19;s21;;;s15;s16;s17;s20s21s23;s22s24s25;d20;d22;s26;s26;s26;s27;s27;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/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;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;2.5941,-2.2553,0;1.7414,1.0089,0;1.7371,0,0;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;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;-.8653,-.5013,0;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;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 CHEMBL105629

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.sdf

Formula	C₂₇H₁₉ClF₆N₂O₂
MW	552.91
InChIKey	WSOAGJHOEMAOEO-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	6.9
logP	7.1687
PSA	42.31
MR	132.305
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.456
PM7_Total_Energy_ev	-7597.76808
PM7_Electronic_Energy_ev	-65445.60969
PM7_Dipole_Debye	4.22393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	442.45
PM7_COSMO_Volue_cubic_ang	601.75
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.566474935400517
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-chloro-~{N},2-dimethyl-1-oxo-4-phenyl-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)c2c3cc(ccc3c(=O)n(c2C(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c1ccccc1)c(n(c2=O)C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3
InChI_3D	1S/C27H19ClF6N2O2/c1-35(14-15-10-17(26(29,30)31)12-18(11-15)27(32,33)34)25(38)23-22(16-6-4-3-5-7-16)21-13-19(28)8-9-20(21)24(37)36(23)2/h3-13H,14H2,1-2H3
AuxInfo	1/0/N:24,23,1,2,3,4,5,7,6,9,10,11,8,25,15,12,16,17,18,13,14,19,21,20,22,26,27,38,32,33,34,35,36,37,29,28,30,31/E:(4,5)(6,7)(10,11)(17,18)(26,27)(29,30,31,32,33,34)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d4s5;s6;s8d13;d9s10;s9d11;d10s11;s7d8;s12s14;s13;d19;s21;;;s15;s16;s17;s20s21s23;s22s24s25;d20;d22;s26;s26;s26;s27;s27;s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/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;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;7.5822,-2.4054,0;8.4604,-.9089,0;9.3173,-2.4176,0;2.5941,-2.2553,0;1.7414,1.0089,0;1.7371,0,0;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;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;-.8653,-.5013,0;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;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;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	CHEMBL105629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105629.sdf