CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111688 (12761)

Formula C₁₉H₁₃F₄N₃O₂

MW 391.33

InChIKey JOFXBKKTSVGEOP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.09818

PSA 67.17

MR 93.9457

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.03021

PM7_Total_Energy_ev -5519.21385

PM7_Electronic_Energy_ev -38356.85806

PM7_Dipole_Debye 8.82097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 363.12

PM7_COSMO_Volue_cubic_ang 416.96

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 4.167962581495353

OPENEYE_Name 4-[4-fluoro-3-(trifluoromethyl)anilino]-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)C(F)(F)F)F)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)C(F)(F)F)F)cc(c(c2)OC)OC

InChI 1/C19H13F4N3O2/c1-27-16-6-12-15(7-17(16)28-2)25-9-10(8-24)18(12)26-11-3-4-14(20)13(5-11)19(21,22)23/h3-7,9H,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C19H13F4N3O2/c1-27-16-6-12-15(7-17(16)28-2)25-9-10(8-24)18(12)26-11-3-4-14(20)13(5-11)19(21,22)23/h3-7,9H,1-2H3,(H,25,26)

AuxInfo 1/1/N:17,18,2,3,5,4,6,1,7,8,12,9,10,16,11,14,15,13,19,25,26,27,28,20,21,22,23,24/E:(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s5;d6s9;s2d5;d8s9;s4;s6d14;s3d10;;;s10;t1;d7s11;s12s13;s14s17;s15s18;s16;s19;s19;s19;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s22;/rC:4.3437,-.5122,0;4.3248,-2.2624,0;5.1925,-2.7698,0;.8707,-.4993,0;3.4489,-3.7601,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3166,-4.2675,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1928,-3.775,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3081,-5.2675,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.056,-4.2798,0;5.308,-5.276,0;3.3081,-5.259,0;4.2995,-6.2675,0;4.3268,-1.7624,0;5.6261,-2.521,0;.8712,-.9993,0;3.0141,-4.007,0;.8707,2.0185,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;

Duplicates CHEMBL111688;CHEMBL1203088_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.sdf

Formula	C₁₉H₁₃F₄N₃O₂
MW	391.33
InChIKey	JOFXBKKTSVGEOP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.09818
PSA	67.17
MR	93.9457
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.03021
PM7_Total_Energy_ev	-5519.21385
PM7_Electronic_Energy_ev	-38356.85806
PM7_Dipole_Debye	8.82097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	363.12
PM7_COSMO_Volue_cubic_ang	416.96
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	4.167962581495353
OPENEYE_Name	4-[4-fluoro-3-(trifluoromethyl)anilino]-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)C(F)(F)F)F)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(c(c1)C(F)(F)F)F)cc(c(c2)OC)OC
InChI	1/C19H13F4N3O2/c1-27-16-6-12-15(7-17(16)28-2)25-9-10(8-24)18(12)26-11-3-4-14(20)13(5-11)19(21,22)23/h3-7,9H,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C19H13F4N3O2/c1-27-16-6-12-15(7-17(16)28-2)25-9-10(8-24)18(12)26-11-3-4-14(20)13(5-11)19(21,22)23/h3-7,9H,1-2H3,(H,25,26)
AuxInfo	1/1/N:17,18,2,3,5,4,6,1,7,8,12,9,10,16,11,14,15,13,19,25,26,27,28,20,21,22,23,24/E:(21,22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFFHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;s5;d6s9;s2d5;d8s9;s4;s6d14;s3d10;;;s10;t1;d7s11;s12s13;s14s17;s15s18;s16;s19;s19;s19;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s22;/rC:4.3437,-.5122,0;4.3248,-2.2624,0;5.1925,-2.7698,0;.8707,-.4993,0;3.4489,-3.7601,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3166,-4.2675,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1928,-3.775,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3081,-5.2675,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.056,-4.2798,0;5.308,-5.276,0;3.3081,-5.259,0;4.2995,-6.2675,0;4.3268,-1.7624,0;5.6261,-2.521,0;.8712,-.9993,0;3.0141,-4.007,0;.8707,2.0185,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;
Duplicates	CHEMBL111688;CHEMBL1203088_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111688.sdf