CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106326 (6651)

Formula C₂₇H₂₀F₆N₂O₂

MW 518.47

InChIKey MAWOCXJZISUBGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

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 6.28

logP 6.5153

PSA 42.31

MR 127.295

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.45346

PM7_Total_Energy_ev -7344.06007

PM7_Electronic_Energy_ev -62333.67663

PM7_Dipole_Debye 1.49883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 433.33

PM7_COSMO_Volue_cubic_ang 575.45

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.724121865732003

OPENEYE_Name ~{N}-methyl-~{N}-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]-3,5-bis(trifluoromethyl)benzamide

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2CN(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C

Canonical_SMILES O=C(N(Cc1n(C)c(=O)c2c(c1c1ccccc1)cccc2)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3

InChI_3D 1S/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3

AuxInfo 1/0/N:24,23,1,2,3,4,5,6,7,8,9,10,11,12,25,13,16,17,18,14,15,21,19,22,20,26,27,32,33,34,35,36,37,29,28,31,30/E:(4,5)(8,9)(12,13)(18,19)(26,27)(28,29,30,31,32,33)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;s16;;;s21;s17;s18;s20s21s23;s22s24s25;d20;d22;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;8.2296,-2.784,0;9.1078,-1.2876,0;9.9647,-2.7962,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.2337,-1.784,0;9.0906,-3.2927,0;9.9777,-1.7912,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.7231,-.9005,0;4.3535,1.4968,0;5.8487,-2.3956,0;4.9911,-.8908,0;9.0821,-4.2926,0;10.8472,-1.2973,0;3.4848,1.0014,0;5.8543,-1.3956,0;2.6154,2.5125,0;6.7287,.0995,0;10.0821,-4.3011,0;8.0821,-4.2841,0;9.0736,-5.2926,0;10.3534,-.4277,0;11.3411,-2.1668,0;11.7168,-.8034,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.7948,-3.031,0;9.1099,-.7876,0;10.3952,-3.0505,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.3487,-2.3984,0;5.3487,-2.3928,0;5.8459,-2.8956,0;5.2435,-.4592,0;4.7387,-1.3224,0;

Duplicates CHEMBL106326

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.sdf

Formula	C₂₇H₂₀F₆N₂O₂
MW	518.47
InChIKey	MAWOCXJZISUBGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
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	6.28
logP	6.5153
PSA	42.31
MR	127.295
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.45346
PM7_Total_Energy_ev	-7344.06007
PM7_Electronic_Energy_ev	-62333.67663
PM7_Dipole_Debye	1.49883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	433.33
PM7_COSMO_Volue_cubic_ang	575.45
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.724121865732003
OPENEYE_Name	~{N}-methyl-~{N}-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2CN(C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C
Canonical_SMILES	O=C(N(Cc1n(C)c(=O)c2c(c1c1ccccc1)cccc2)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3
InChI_3D	1S/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3
AuxInfo	1/0/N:24,23,1,2,3,4,5,6,7,8,9,10,11,12,25,13,16,17,18,14,15,21,19,22,20,26,27,32,33,34,35,36,37,29,28,31,30/E:(4,5)(8,9)(12,13)(18,19)(26,27)(28,29,30,31,32,33)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;s16;;;s21;s17;s18;s20s21s23;s22s24s25;d20;d22;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;8.2296,-2.784,0;9.1078,-1.2876,0;9.9647,-2.7962,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;8.2337,-1.784,0;9.0906,-3.2927,0;9.9777,-1.7912,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.7231,-.9005,0;4.3535,1.4968,0;5.8487,-2.3956,0;4.9911,-.8908,0;9.0821,-4.2926,0;10.8472,-1.2973,0;3.4848,1.0014,0;5.8543,-1.3956,0;2.6154,2.5125,0;6.7287,.0995,0;10.0821,-4.3011,0;8.0821,-4.2841,0;9.0736,-5.2926,0;10.3534,-.4277,0;11.3411,-2.1668,0;11.7168,-.8034,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;7.7948,-3.031,0;9.1099,-.7876,0;10.3952,-3.0505,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;6.3487,-2.3984,0;5.3487,-2.3928,0;5.8459,-2.8956,0;5.2435,-.4592,0;4.7387,-1.3224,0;
Duplicates	CHEMBL106326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106326.sdf