CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188906 (2530913)

Formula C₁₆H₆F₉N₃

MW 411.24

InChIKey ISPRZIMEWGGAPS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.9013

PSA 37.81

MR 78.9597

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.47436

PM7_Total_Energy_ev -6795.26407

PM7_Electronic_Energy_ev -40860.0668

PM7_Dipole_Debye 5.38939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -2.226

PM7_COSMO_Area_square_ang 346.71

PM7_COSMO_Volue_cubic_ang 384.18

PM7_Electron_Affinity_ev 2.226

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -5.8735

PM7_Electronigativity_ev 5.8735

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 4.728992769019877

OPENEYE_Name 5,6,8-trifluoro-2-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine

SMILES c1cc(ncc1C(F)(F)F)Nc2cc(nc3c2c(c(cc3F)F)F)C(F)(F)F

Canonical_SMILES Fc1c(F)cc(c2c1c(Nc1ccc(cn1)C(F)(F)F)cc(n2)C(F)(F)F)F

InChI 1/C16H6F9N3/c17-7-3-8(18)14-12(13(7)19)9(4-10(28-14)16(23,24)25)27-11-2-1-6(5-26-11)15(20,21)22/h1-5H,(H,26,27,28)/f/h27H

InChI_3D 1S/C16H6F9N3/c17-7-3-8(18)14-12(13(7)19)9(4-10(28-14)16(23,24)25)27-11-2-1-6(5-26-11)15(20,21)22/h1-5H,(H,26,27,28)

AuxInfo 1/1/N:1,2,4,3,5,7,11,10,9,13,14,6,12,8,15,16,21,20,22,23,24,25,26,27,28,17,19,18/E:(20,21,22)(23,24,25)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFFFFHHHHHH/rB:d1;;;;;s1d5;d6;d3s6;d4s8;s4;s6d11;s3;s2;s7;s13;s5d14;s8d13;s9s14;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s19;/rC:4.3162,-3.5201,0;3.453,-3.0153,0;3.4805,-.0073,0;0,1.0089,0;5.1965,-2.0249,0;1.7371,0,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;;.8707,-.4993,0;3.4848,1.0014,0;3.4615,-2.0101,0;6.0489,-3.5387,0;4.3535,1.4968,0;4.3333,-1.5098,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,2.5185,0;-.8653,-.5013,0;.8718,-1.4993,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;4.3119,-4.0201,0;3.0182,-3.2622,0;3.9121,-.2597,0;-.4338,1.2576,0;5.6323,-1.7799,0;2.1639,-1.7529,0;

Duplicates CHEMBL5188906

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.sdf

Formula	C₁₆H₆F₉N₃
MW	411.24
InChIKey	ISPRZIMEWGGAPS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.9013
PSA	37.81
MR	78.9597
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.47436
PM7_Total_Energy_ev	-6795.26407
PM7_Electronic_Energy_ev	-40860.0668
PM7_Dipole_Debye	5.38939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-2.226
PM7_COSMO_Area_square_ang	346.71
PM7_COSMO_Volue_cubic_ang	384.18
PM7_Electron_Affinity_ev	2.226
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-5.8735
PM7_Electronigativity_ev	5.8735
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	4.728992769019877
OPENEYE_Name	5,6,8-trifluoro-2-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine
SMILES	c1cc(ncc1C(F)(F)F)Nc2cc(nc3c2c(c(cc3F)F)F)C(F)(F)F
Canonical_SMILES	Fc1c(F)cc(c2c1c(Nc1ccc(cn1)C(F)(F)F)cc(n2)C(F)(F)F)F
InChI	1/C16H6F9N3/c17-7-3-8(18)14-12(13(7)19)9(4-10(28-14)16(23,24)25)27-11-2-1-6(5-26-11)15(20,21)22/h1-5H,(H,26,27,28)/f/h27H
InChI_3D	1S/C16H6F9N3/c17-7-3-8(18)14-12(13(7)19)9(4-10(28-14)16(23,24)25)27-11-2-1-6(5-26-11)15(20,21)22/h1-5H,(H,26,27,28)
AuxInfo	1/1/N:1,2,4,3,5,7,11,10,9,13,14,6,12,8,15,16,21,20,22,23,24,25,26,27,28,17,19,18/E:(20,21,22)(23,24,25)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFFFFHHHHHH/rB:d1;;;;;s1d5;d6;d3s6;d4s8;s4;s6d11;s3;s2;s7;s13;s5d14;s8d13;s9s14;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s5;s19;/rC:4.3162,-3.5201,0;3.453,-3.0153,0;3.4805,-.0073,0;0,1.0089,0;5.1965,-2.0249,0;1.7371,0,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;;.8707,-.4993,0;3.4848,1.0014,0;3.4615,-2.0101,0;6.0489,-3.5387,0;4.3535,1.4968,0;4.3333,-1.5098,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,2.5185,0;-.8653,-.5013,0;.8718,-1.4993,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;4.3119,-4.0201,0;3.0182,-3.2622,0;3.9121,-.2597,0;-.4338,1.2576,0;5.6323,-1.7799,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5188906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188906.sdf