CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186820 (2528686)

Formula C₁₈H₁₂F₆N₂O

MW 386.3

InChIKey LOOIAERWWOSKHJ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.53

logP 6.0976

PSA 34.15

MR 87.7827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.79147

PM7_Total_Energy_ev -5834.59092

PM7_Electronic_Energy_ev -37543.88395

PM7_Dipole_Debye 5.16769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.973

PM7_COSMO_Area_square_ang 359.01

PM7_COSMO_Volue_cubic_ang 398.78

PM7_Electron_Affinity_ev 1.973

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -5.47

PM7_Electronigativity_ev 5.47

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 4.278081212467829

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

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

Canonical_SMILES COc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C18H12F6N2O/c1-27-12-4-2-3-11(8-12)25-15-9-16(18(22,23)24)26-14-7-10(17(19,20)21)5-6-13(14)15/h2-9H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C18H12F6N2O/c1-27-12-4-2-3-11(8-12)25-15-9-16(18(22,23)24)26-14-7-10(17(19,20)21)5-6-13(14)15/h2-9H,1H3,(H,25,26)

AuxInfo 1/1/N:16,1,4,5,3,2,6,7,8,10,12,14,9,11,13,15,17,18,22,23,24,25,26,27,20,19,21/E:(19,20,21)(22,23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;;s10;s15;s11d15;s12s13;s14s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s20;/rC:4.3185,-3.5187,0;.8707,-.4993,0;;3.4574,-3.0101,0;5.1925,-3.0222,0;.8707,1.5185,0;4.3356,-1.5136,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4615,-2.0101,0;2.6039,-.5053,0;5.2055,-2.0172,0;3.4848,1.0014,0;6.9375,-2.0294,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.075,-1.5233,0;-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;4.3142,-4.0187,0;.8712,-.9993,0;-.4326,-.2506,0;3.0227,-3.2571,0;5.623,-3.2766,0;.8707,2.0185,0;4.3376,-1.0136,0;3.9121,-.2597,0;7.1905,-1.5981,0;6.6845,-2.4606,0;7.3688,-2.2824,0;2.1639,-1.7529,0;

Duplicates CHEMBL5186820

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.sdf

Formula	C₁₈H₁₂F₆N₂O
MW	386.3
InChIKey	LOOIAERWWOSKHJ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.53
logP	6.0976
PSA	34.15
MR	87.7827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.79147
PM7_Total_Energy_ev	-5834.59092
PM7_Electronic_Energy_ev	-37543.88395
PM7_Dipole_Debye	5.16769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.973
PM7_COSMO_Area_square_ang	359.01
PM7_COSMO_Volue_cubic_ang	398.78
PM7_Electron_Affinity_ev	1.973
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-5.47
PM7_Electronigativity_ev	5.47
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	4.278081212467829
OPENEYE_Name	~{N}-(3-methoxyphenyl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc(c1)OC)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	COc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C18H12F6N2O/c1-27-12-4-2-3-11(8-12)25-15-9-16(18(22,23)24)26-14-7-10(17(19,20)21)5-6-13(14)15/h2-9H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C18H12F6N2O/c1-27-12-4-2-3-11(8-12)25-15-9-16(18(22,23)24)26-14-7-10(17(19,20)21)5-6-13(14)15/h2-9H,1H3,(H,25,26)
AuxInfo	1/1/N:16,1,4,5,3,2,6,7,8,10,12,14,9,11,13,15,17,18,22,23,24,25,26,27,20,19,21/E:(19,20,21)(22,23,24)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s3d6;s6d9;s4d7;d8s9;d5s7;s8;;s10;s15;s11d15;s12s13;s14s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s20;/rC:4.3185,-3.5187,0;.8707,-.4993,0;;3.4574,-3.0101,0;5.1925,-3.0222,0;.8707,1.5185,0;4.3356,-1.5136,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;3.4615,-2.0101,0;2.6039,-.5053,0;5.2055,-2.0172,0;3.4848,1.0014,0;6.9375,-2.0294,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.075,-1.5233,0;-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;4.3142,-4.0187,0;.8712,-.9993,0;-.4326,-.2506,0;3.0227,-3.2571,0;5.623,-3.2766,0;.8707,2.0185,0;4.3376,-1.0136,0;3.9121,-.2597,0;7.1905,-1.5981,0;6.6845,-2.4606,0;7.3688,-2.2824,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5186820
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186820.sdf