CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107848 (8395)

Formula C₂₇H₂₀F₆N₂O₂

MW 518.47

InChIKey BDFUSNFQDJPSLX-ZYMSVLFVNA-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 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 6.8724

PSA 51.1

MR 127.359

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.16623

PM7_Total_Energy_ev -7344.68665

PM7_Electronic_Energy_ev -62914.82087

PM7_Dipole_Debye 2.26966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.354

PM7_COSMO_Area_square_ang 423.59

PM7_COSMO_Volue_cubic_ang 576

PM7_Electron_Affinity_ev 1.354

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.4873738762559494

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

SMILES c1ccc2c(c1)c(c(n(c2=O)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C

Canonical_SMILES Cc1ccccc1c1c2ccccc2c(=O)n(c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36)/f/h34H

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

AuxInfo 1/1/N:23,24,4,3,1,2,8,7,5,6,9,10,11,25,15,16,17,18,14,12,13,19,21,22,20,26,27,32,33,34,35,36,37,29,28,31,30/E:(11,12)(17,18)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;;s16;s17;s18;s20s21s24;s22s25;d20;d22;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;s29;/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;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;6.4707,-1.3321,0;6.9756,-.4689,0;5.8627,.1043,0;

Duplicates CHEMBL107848

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.sdf

Formula	C₂₇H₂₀F₆N₂O₂
MW	518.47
InChIKey	BDFUSNFQDJPSLX-ZYMSVLFVNA-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	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	6.8724
PSA	51.1
MR	127.359
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.16623
PM7_Total_Energy_ev	-7344.68665
PM7_Electronic_Energy_ev	-62914.82087
PM7_Dipole_Debye	2.26966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.354
PM7_COSMO_Area_square_ang	423.59
PM7_COSMO_Volue_cubic_ang	576
PM7_Electron_Affinity_ev	1.354
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.4873738762559494
OPENEYE_Name	~{N}-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(o-tolyl)-1-oxo-isoquinoline-3-carboxamide
SMILES	c1ccc2c(c1)c(c(n(c2=O)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc4C
Canonical_SMILES	Cc1ccccc1c1c2ccccc2c(=O)n(c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36)/f/h34H
InChI_3D	1S/C27H20F6N2O2/c1-15-7-3-4-8-19(15)22-20-9-5-6-10-21(20)25(37)35(2)23(22)24(36)34-14-16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h3-13H,14H2,1-2H3,(H,34,36)
AuxInfo	1/1/N:23,24,4,3,1,2,8,7,5,6,9,10,11,25,15,16,17,18,14,12,13,19,21,22,20,26,27,32,33,34,35,36,37,29,28,31,30/E:(11,12)(17,18)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d5;d6s12;d7;d8s14;d9s10;s9d11;d10s11;s12s14;s13;d19;s21;s15;;s16;s17;s18;s20s21s24;s22s25;d20;d22;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;s29;/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;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;6.4707,-1.3321,0;6.9756,-.4689,0;5.8627,.1043,0;
Duplicates	CHEMBL107848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107848.sdf