CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199060 (2542002)

Formula C₁₆H₁₁F₂NO

MW 271.27

InChIKey NINRTDZIGNNQBQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.1886

PSA 22.12

MR 73.587

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.71993

PM7_Total_Energy_ev -3525.4001

PM7_Electronic_Energy_ev -21290.0699

PM7_Dipole_Debye 4.26273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 283.49

PM7_COSMO_Volue_cubic_ang 304.14

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 3.3377337346311475

OPENEYE_Name 2-(3,5-difluorophenyl)-4-methoxy-quinoline

SMILES c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)F)F)OC

Canonical_SMILES COc1cc(nc2c1cccc2)c1cc(F)cc(c1)F

InChI 1/C16H11F2NO/c1-20-16-9-15(10-6-11(17)8-12(18)7-10)19-14-5-3-2-4-13(14)16/h2-9H,1H3

InChI_3D 1S/C16H11F2NO/c1-20-16-9-15(10-6-11(17)8-12(18)7-10)19-14-5-3-2-4-13(14)16/h2-9H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,8,7,10,13,14,9,11,15,12,19,20,17,18/E:(6,7)(11,12)(17,18)/rA:31nCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d5s6;d4s9;d7s9;s5d8;d6s8;s7s10;;s11d15;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2176,.9934,0;4.3603,2.502,0;3.4805,-.0073,0;6.0953,2.4902,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;6.0884,1.485,0;5.2312,3.0038,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9503,.9779,0;5.238,4.0037,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.2142,.4934,0;3.9282,2.7536,0;3.9121,-.2597,0;6.5307,2.736,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;

Duplicates CHEMBL5199060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.sdf

Formula	C₁₆H₁₁F₂NO
MW	271.27
InChIKey	NINRTDZIGNNQBQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.1886
PSA	22.12
MR	73.587
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.71993
PM7_Total_Energy_ev	-3525.4001
PM7_Electronic_Energy_ev	-21290.0699
PM7_Dipole_Debye	4.26273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	283.49
PM7_COSMO_Volue_cubic_ang	304.14
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	3.3377337346311475
OPENEYE_Name	2-(3,5-difluorophenyl)-4-methoxy-quinoline
SMILES	c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)F)F)OC
Canonical_SMILES	COc1cc(nc2c1cccc2)c1cc(F)cc(c1)F
InChI	1/C16H11F2NO/c1-20-16-9-15(10-6-11(17)8-12(18)7-10)19-14-5-3-2-4-13(14)16/h2-9H,1H3
InChI_3D	1S/C16H11F2NO/c1-20-16-9-15(10-6-11(17)8-12(18)7-10)19-14-5-3-2-4-13(14)16/h2-9H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,8,7,10,13,14,9,11,15,12,19,20,17,18/E:(6,7)(11,12)(17,18)/rA:31nCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d5s6;d4s9;d7s9;s5d8;d6s8;s7s10;;s11d15;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.2176,.9934,0;4.3603,2.502,0;3.4805,-.0073,0;6.0953,2.4902,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;2.6039,-.5053,0;6.0884,1.485,0;5.2312,3.0038,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9503,.9779,0;5.238,4.0037,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.2142,.4934,0;3.9282,2.7536,0;3.9121,-.2597,0;6.5307,2.736,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;
Duplicates	CHEMBL5199060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199060.sdf