CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180598 (96398)

Formula C₁₆H₈F₅NO

MW 325.24

InChIKey JOTKZJPYGYQGOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

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 4.44

logP 4.6059

PSA 22.12

MR 73.461

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.15944

PM7_Total_Energy_ev -4881.24055

PM7_Electronic_Energy_ev -29312.07783

PM7_Dipole_Debye 1.99007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 291.93

PM7_COSMO_Volue_cubic_ang 328.94

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 3.498701113778845

OPENEYE_Name 8-methoxy-5-(2,3,4,5,6-pentafluorophenyl)quinoline

SMILES c1cc2c(ccc(c2nc1)OC)c3c(c(c(c(c3F)F)F)F)F

Canonical_SMILES COc1ccc(c2c1nccc2)c1c(F)c(F)c(c(c1F)F)F

InChI 1/C16H8F5NO/c1-23-9-5-4-7(8-3-2-6-22-16(8)9)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,1H3

InChI_3D 1S/C16H8F5NO/c1-23-9-5-4-7(8-3-2-6-22-16(8)9)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,10,8,11,12,13,14,15,9,19,20,21,22,23,17,18/E:(11,12)(13,14)(17,18)(19,20)/rA:31nCCCCCCCCCCCCCCCCNOFFFFFHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s7;s6;s4d9;d8;s8;s11;d12;d13s14;;d5s9;s10s16;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;.8707,1.5185,0;1.7406,-2.7459,0;.0056,-2.7477,0;1.7417,-3.7511,0;.0067,-3.7529,0;.8747,-4.2597,0;.0047,3.0185,0;2.6125,1.5125,0;.8707,2.5185,0;2.6054,-2.2437,0;-.8602,-2.2474,0;2.6097,-4.2476,0;-.8603,-4.2513,0;.8758,-5.2597,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;

Duplicates ChEBI180598

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.sdf

Formula	C₁₆H₈F₅NO
MW	325.24
InChIKey	JOTKZJPYGYQGOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
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	4.44
logP	4.6059
PSA	22.12
MR	73.461
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.15944
PM7_Total_Energy_ev	-4881.24055
PM7_Electronic_Energy_ev	-29312.07783
PM7_Dipole_Debye	1.99007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	291.93
PM7_COSMO_Volue_cubic_ang	328.94
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	3.498701113778845
OPENEYE_Name	8-methoxy-5-(2,3,4,5,6-pentafluorophenyl)quinoline
SMILES	c1cc2c(ccc(c2nc1)OC)c3c(c(c(c(c3F)F)F)F)F
Canonical_SMILES	COc1ccc(c2c1nccc2)c1c(F)c(F)c(c(c1F)F)F
InChI	1/C16H8F5NO/c1-23-9-5-4-7(8-3-2-6-22-16(8)9)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,1H3
InChI_3D	1S/C16H8F5NO/c1-23-9-5-4-7(8-3-2-6-22-16(8)9)10-11(17)13(19)15(21)14(20)12(10)18/h2-6H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,10,8,11,12,13,14,15,9,19,20,21,22,23,17,18/E:(11,12)(13,14)(17,18)(19,20)/rA:31nCCCCCCCCCCCCCCCCNOFFFFFHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s7;s6;s4d9;d8;s8;s11;d12;d13s14;;d5s9;s10s16;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;.8726,-2.2493,0;1.7414,1.0089,0;.8707,1.5185,0;1.7406,-2.7459,0;.0056,-2.7477,0;1.7417,-3.7511,0;.0067,-3.7529,0;.8747,-4.2597,0;.0047,3.0185,0;2.6125,1.5125,0;.8707,2.5185,0;2.6054,-2.2437,0;-.8602,-2.2474,0;2.6097,-4.2476,0;-.8603,-4.2513,0;.8758,-5.2597,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;
Duplicates	ChEBI180598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180598.sdf