CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197409 (2540275)

Formula C₁₇H₈F₉N₃O

MW 441.27

InChIKey XZBHRPWGOAYRQH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 6.3826

PSA 47.04

MR 85.7687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.543

PM7_Total_Energy_ev -7241.51538

PM7_Electronic_Energy_ev -46169.77068

PM7_Dipole_Debye 8.61551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -2.068

PM7_COSMO_Area_square_ang 369.82

PM7_COSMO_Volue_cubic_ang 419.37

PM7_Electron_Affinity_ev 2.068

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -5.739

PM7_Electronigativity_ev 5.739

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 4.485987605557069

OPENEYE_Name 8-(trifluoromethoxy)-2-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine

SMILES c1cc2c(c(c1)OC(F)(F)F)nc(cc2Nc3ccc(cn3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(Oc1cccc2c1nc(cc2Nc1ccc(cn1)C(F)(F)F)C(F)(F)F)(F)F

InChI 1/C17H8F9N3O/c18-15(19,20)8-4-5-13(27-7-8)28-10-6-12(16(21,22)23)29-14-9(10)2-1-3-11(14)30-17(24,25)26/h1-7H,(H,27,28,29)/f/h28H

InChI_3D 1S/C17H8F9N3O/c18-15(19,20)8-4-5-13(27-7-8)28-10-6-12(16(21,22)23)29-14-9(10)2-1-3-11(14)30-17(24,25)26/h1-7H,(H,27,28,29)

AuxInfo 1/1/N:1,2,4,3,5,6,7,9,8,11,12,13,14,10,15,16,17,22,23,24,25,26,27,28,29,30,18,20,19,21/E:(18,19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:d1;;s1;d3;;;s2;s3d7;d8;d6s8;d4s10;s6;s5;s9;s13;;s7d14;s10d13;s11s14;s12s17;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s20;/rC:;.8707,-.4993,0;4.3162,-3.5201,0;0,1.0089,0;3.453,-3.0153,0;3.4805,-.0073,0;5.1965,-2.0249,0;1.7371,0,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;3.4615,-2.0101,0;6.0489,-3.5387,0;4.3535,1.4968,0;.0047,3.7685,0;4.3333,-1.5098,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,3.2685,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4953,2.9025,0;.5047,4.6345,0;-.8614,4.2685,0;-.4326,-.2506,0;.8712,-.9993,0;4.3119,-4.0201,0;-.4338,1.2576,0;3.0182,-3.2622,0;3.9121,-.2597,0;5.6323,-1.7799,0;2.1639,-1.7529,0;

Duplicates CHEMBL5197409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.sdf

Formula	C₁₇H₈F₉N₃O
MW	441.27
InChIKey	XZBHRPWGOAYRQH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	6.3826
PSA	47.04
MR	85.7687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.543
PM7_Total_Energy_ev	-7241.51538
PM7_Electronic_Energy_ev	-46169.77068
PM7_Dipole_Debye	8.61551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-2.068
PM7_COSMO_Area_square_ang	369.82
PM7_COSMO_Volue_cubic_ang	419.37
PM7_Electron_Affinity_ev	2.068
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-5.739
PM7_Electronigativity_ev	5.739
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	4.485987605557069
OPENEYE_Name	8-(trifluoromethoxy)-2-(trifluoromethyl)-~{N}-[5-(trifluoromethyl)-2-pyridyl]quinolin-4-amine
SMILES	c1cc2c(c(c1)OC(F)(F)F)nc(cc2Nc3ccc(cn3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(Oc1cccc2c1nc(cc2Nc1ccc(cn1)C(F)(F)F)C(F)(F)F)(F)F
InChI	1/C17H8F9N3O/c18-15(19,20)8-4-5-13(27-7-8)28-10-6-12(16(21,22)23)29-14-9(10)2-1-3-11(14)30-17(24,25)26/h1-7H,(H,27,28,29)/f/h28H
InChI_3D	1S/C17H8F9N3O/c18-15(19,20)8-4-5-13(27-7-8)28-10-6-12(16(21,22)23)29-14-9(10)2-1-3-11(14)30-17(24,25)26/h1-7H,(H,27,28,29)
AuxInfo	1/1/N:1,2,4,3,5,6,7,9,8,11,12,13,14,10,15,16,17,22,23,24,25,26,27,28,29,30,18,20,19,21/E:(18,19,20)(21,22,23)(24,25,26)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNOFFFFFFFFFHHHHHHHH/rB:d1;;s1;d3;;;s2;s3d7;d8;d6s8;d4s10;s6;s5;s9;s13;;s7d14;s10d13;s11s14;s12s17;s15;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s20;/rC:;.8707,-.4993,0;4.3162,-3.5201,0;0,1.0089,0;3.453,-3.0153,0;3.4805,-.0073,0;5.1965,-2.0249,0;1.7371,0,0;5.1879,-3.0301,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4848,1.0014,0;3.4615,-2.0101,0;6.0489,-3.5387,0;4.3535,1.4968,0;.0047,3.7685,0;4.3333,-1.5098,0;2.6125,1.5125,0;2.5983,-1.5053,0;.8707,3.2685,0;6.5575,-2.6777,0;5.5403,-4.3997,0;6.9099,-4.0473,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4953,2.9025,0;.5047,4.6345,0;-.8614,4.2685,0;-.4326,-.2506,0;.8712,-.9993,0;4.3119,-4.0201,0;-.4338,1.2576,0;3.0182,-3.2622,0;3.9121,-.2597,0;5.6323,-1.7799,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5197409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197409.sdf