CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185646 (2527445)

Formula C₂₀H₁₃F₆N₃O

MW 425.34

InChIKey BIMCAFTZVYVUNR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.78

logP 5.6125

PSA 45.23

MR 101.148

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.1987

PM7_Total_Energy_ev -6280.16034

PM7_Electronic_Energy_ev -42521.98767

PM7_Dipole_Debye 2.82561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -2.12

PM7_COSMO_Area_square_ang 391.93

PM7_COSMO_Volue_cubic_ang 437.05

PM7_Electron_Affinity_ev 2.12

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -5.6555

PM7_Electronigativity_ev 5.6555

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 4.523360239004384

OPENEYE_Name 5-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]-2-methyl-isoindolin-1-one

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)CN(C4=O)C)C(F)(F)F

Canonical_SMILES O=C1N(C)Cc2c1ccc(c2)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C20H13F6N3O/c1-29-9-10-6-12(3-5-13(10)18(29)30)27-16-8-17(20(24,25)26)28-15-7-11(19(21,22)23)2-4-14(15)16/h2-8H,9H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C20H13F6N3O/c1-29-9-10-6-12(3-5-13(10)18(29)30)27-16-8-17(20(24,25)26)28-15-7-11(19(21,22)23)2-4-14(15)16/h2-8H,9H2,1H3,(H,27,28)

AuxInfo 1/1/N:18,3,4,1,2,5,6,7,17,10,11,13,9,8,12,14,15,16,19,20,25,26,27,28,29,30,23,21,22,24/E:(21,22,23)(24,25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s5d9;s3d6;s6d8;s4d5;d7s8;s7;s9;s10;;s11;s15;s12d15;s16s17s18;s13s14;d16;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s23;/rC:.8707,-.4993,0;5.8452,-2.3932,0;;4.9814,-1.8881,0;4.1004,-3.3944,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.8465,-3.3932,0;4.973,-3.8945,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5932,-4.069,0;5.1799,-4.88,0;6.6787,-5.8554,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;6.1811,-4.988,0;2.5983,-1.5053,0;7.5719,-3.8637,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;6.2787,-2.1441,0;-.4326,-.2506,0;4.9834,-1.3882,0;3.6668,-3.6432,0;.8707,2.0185,0;3.9121,-.2597,0;4.6825,-4.931,0;5.1786,-5.38,0;6.245,-6.1042,0;7.1124,-5.6066,0;6.9275,-6.2891,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.sdf

Formula	C₂₀H₁₃F₆N₃O
MW	425.34
InChIKey	BIMCAFTZVYVUNR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.78
logP	5.6125
PSA	45.23
MR	101.148
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.1987
PM7_Total_Energy_ev	-6280.16034
PM7_Electronic_Energy_ev	-42521.98767
PM7_Dipole_Debye	2.82561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-2.12
PM7_COSMO_Area_square_ang	391.93
PM7_COSMO_Volue_cubic_ang	437.05
PM7_Electron_Affinity_ev	2.12
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-5.6555
PM7_Electronigativity_ev	5.6555
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	4.523360239004384
OPENEYE_Name	5-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]-2-methyl-isoindolin-1-one
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)CN(C4=O)C)C(F)(F)F
Canonical_SMILES	O=C1N(C)Cc2c1ccc(c2)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C20H13F6N3O/c1-29-9-10-6-12(3-5-13(10)18(29)30)27-16-8-17(20(24,25)26)28-15-7-11(19(21,22)23)2-4-14(15)16/h2-8H,9H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C20H13F6N3O/c1-29-9-10-6-12(3-5-13(10)18(29)30)27-16-8-17(20(24,25)26)28-15-7-11(19(21,22)23)2-4-14(15)16/h2-8H,9H2,1H3,(H,27,28)
AuxInfo	1/1/N:18,3,4,1,2,5,6,7,17,10,11,13,9,8,12,14,15,16,19,20,25,26,27,28,29,30,23,21,22,24/E:(21,22,23)(24,25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOFFFFFFHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s2;s5d9;s3d6;s6d8;s4d5;d7s8;s7;s9;s10;;s11;s15;s12d15;s16s17s18;s13s14;d16;s19;s19;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s18;s23;/rC:.8707,-.4993,0;5.8452,-2.3932,0;;4.9814,-1.8881,0;4.1004,-3.3944,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.8465,-3.3932,0;4.973,-3.8945,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5932,-4.069,0;5.1799,-4.88,0;6.6787,-5.8554,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;6.1811,-4.988,0;2.5983,-1.5053,0;7.5719,-3.8637,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;6.2787,-2.1441,0;-.4326,-.2506,0;4.9834,-1.3882,0;3.6668,-3.6432,0;.8707,2.0185,0;3.9121,-.2597,0;4.6825,-4.931,0;5.1786,-5.38,0;6.245,-6.1042,0;7.1124,-5.6066,0;6.9275,-6.2891,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185646.sdf