CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186667 (2528533)

Formula C₁₇H₉F₇N₂O

MW 390.27

InChIKey SDDWRKSCFIPVKZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 6.1079

PSA 34.15

MR 82.9297

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.33492

PM7_Total_Energy_ev -6137.00086

PM7_Electronic_Energy_ev -38883.51345

PM7_Dipole_Debye 6.97849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.853

PM7_COSMO_Area_square_ang 341.71

PM7_COSMO_Volue_cubic_ang 386.15

PM7_Electron_Affinity_ev 1.853

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 4.145205306879033

OPENEYE_Name 7-fluoro-~{N}-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)F)C(F)(F)F

Canonical_SMILES Fc1ccc2c(c1)nc(cc2Nc1cccc(c1)OC(F)(F)F)C(F)(F)F

InChI 1/C17H9F7N2O/c18-9-4-5-12-13(6-9)26-15(16(19,20)21)8-14(12)25-10-2-1-3-11(7-10)27-17(22,23)24/h1-8H,(H,25,26)/f/h25H

InChI_3D 1S/C17H9F7N2O/c18-9-4-5-12-13(6-9)26-15(16(19,20)21)8-14(12)25-10-2-1-3-11(7-10)27-17(22,23)24/h1-8H,(H,25,26)

AuxInfo 1/1/N:1,3,4,5,2,6,7,8,14,11,13,9,10,12,15,16,17,21,22,23,24,25,26,27,19,18,20/E:(19,20,21)(22,23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFFHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;d4s7;s5d6;s8;s15;;s10d15;s11s12;s13s17;s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;0,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.3746,-1.5315,0;-.8675,1.5063,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5186667

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.sdf

Formula	C₁₇H₉F₇N₂O
MW	390.27
InChIKey	SDDWRKSCFIPVKZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	6.1079
PSA	34.15
MR	82.9297
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.33492
PM7_Total_Energy_ev	-6137.00086
PM7_Electronic_Energy_ev	-38883.51345
PM7_Dipole_Debye	6.97849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.853
PM7_COSMO_Area_square_ang	341.71
PM7_COSMO_Volue_cubic_ang	386.15
PM7_Electron_Affinity_ev	1.853
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	4.145205306879033
OPENEYE_Name	7-fluoro-~{N}-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)F)C(F)(F)F
Canonical_SMILES	Fc1ccc2c(c1)nc(cc2Nc1cccc(c1)OC(F)(F)F)C(F)(F)F
InChI	1/C17H9F7N2O/c18-9-4-5-12-13(6-9)26-15(16(19,20)21)8-14(12)25-10-2-1-3-11(7-10)27-17(22,23)24/h1-8H,(H,25,26)/f/h25H
InChI_3D	1S/C17H9F7N2O/c18-9-4-5-12-13(6-9)26-15(16(19,20)21)8-14(12)25-10-2-1-3-11(7-10)27-17(22,23)24/h1-8H,(H,25,26)
AuxInfo	1/1/N:1,3,4,5,2,6,7,8,14,11,13,9,10,12,15,16,17,21,22,23,24,25,26,27,19,18,20/E:(19,20,21)(22,23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFFHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;d4s7;s5d6;s8;s15;;s10d15;s11s12;s13s17;s14;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;0,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.3746,-1.5315,0;-.8675,1.5063,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5186667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186667.sdf