CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193009 (2535462)

Formula C₁₇H₉F₇N₂

MW 374.27

InChIKey UABSHUKSOYEFNV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 6.2281

PSA 24.92

MR 81.2487

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.56786

PM7_Total_Energy_ev -5841.80643

PM7_Electronic_Energy_ev -35268.68455

PM7_Dipole_Debye 6.87406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 340.19

PM7_COSMO_Volue_cubic_ang 372.49

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 4.435310938154404

OPENEYE_Name ~{N}-(3-fluorophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine

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

Canonical_SMILES Fc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C17H9F7N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)/f/h25H

InChI_3D 1S/C17H9F7N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)

AuxInfo 1/1/N:1,5,4,3,2,6,7,8,10,14,12,9,11,13,15,16,17,20,21,22,23,24,25,26,19,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFFHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;s10;s15;s11d15;s12s13;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;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7224,-1.9019,0;-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;4.9616,-4.3973,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;6.2704,-3.6552,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5193009

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.sdf

Formula	C₁₇H₉F₇N₂
MW	374.27
InChIKey	UABSHUKSOYEFNV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	6.2281
PSA	24.92
MR	81.2487
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.56786
PM7_Total_Energy_ev	-5841.80643
PM7_Electronic_Energy_ev	-35268.68455
PM7_Dipole_Debye	6.87406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	340.19
PM7_COSMO_Volue_cubic_ang	372.49
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	4.435310938154404
OPENEYE_Name	~{N}-(3-fluorophenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)F)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C17H9F7N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)/f/h25H
InChI_3D	1S/C17H9F7N2/c18-10-2-1-3-11(7-10)25-14-8-15(17(22,23)24)26-13-6-9(16(19,20)21)4-5-12(13)14/h1-8H,(H,25,26)
AuxInfo	1/1/N:1,5,4,3,2,6,7,8,10,14,12,9,11,13,15,16,17,20,21,22,23,24,25,26,19,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNFFFFFFFHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;s10;s15;s11d15;s12s13;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;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7224,-1.9019,0;-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;4.9616,-4.3973,0;.8712,-.9993,0;-.4326,-.2506,0;3.6701,-3.6357,0;6.2704,-3.6552,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5193009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193009.sdf