CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109503 (10207)

Formula C₁₉H₁₄F₃N₃O₂

MW 373.34

InChIKey NPVUUFCFLLPVCM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

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 3.53

logP 4.95908

PSA 67.17

MR 93.9877

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.08151

PM7_Total_Energy_ev -5067.17365

PM7_Electronic_Energy_ev -36661.63328

PM7_Dipole_Debye 5.35558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.746

PM7_COSMO_Area_square_ang 351.61

PM7_COSMO_Volue_cubic_ang 417.06

PM7_Electron_Affinity_ev 1.746

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 4.004854279523293

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

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)C(F)(F)F)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)C(F)(F)F)cc(c(c2)OC)OC

InChI 1/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)

AuxInfo 1/1/N:17,18,2,3,4,6,5,7,1,8,9,11,13,10,12,15,16,14,19,25,26,27,20,21,22,23,24/E:(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;s3d6;d7s10;d4s6;d9s10;s5;s7d15;;;s11;t1;d8s12;s13s14;s15s17;s16s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;/rC:4.3437,-.5122,0;5.2013,-2.775,0;5.1928,-3.775,0;4.3336,-2.2675,0;.8707,-.4993,0;3.4577,-3.7652,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3254,-4.2727,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3213,-5.2727,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;3.3213,-5.2686,0;5.3213,-5.2768,0;4.3172,-6.2727,0;5.636,-2.528,0;5.6244,-4.0274,0;4.3378,-1.7676,0;.8712,-.9993,0;3.024,-4.0141,0;.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 CHEMBL109503

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.sdf

Formula	C₁₉H₁₄F₃N₃O₂
MW	373.34
InChIKey	NPVUUFCFLLPVCM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
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	3.53
logP	4.95908
PSA	67.17
MR	93.9877
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.08151
PM7_Total_Energy_ev	-5067.17365
PM7_Electronic_Energy_ev	-36661.63328
PM7_Dipole_Debye	5.35558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.746
PM7_COSMO_Area_square_ang	351.61
PM7_COSMO_Volue_cubic_ang	417.06
PM7_Electron_Affinity_ev	1.746
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	4.004854279523293
OPENEYE_Name	6,7-dimethoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)C(F)(F)F)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)C(F)(F)F)cc(c(c2)OC)OC
InChI	1/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C19H14F3N3O2/c1-26-16-7-14-15(8-17(16)27-2)24-10-11(9-23)18(14)25-13-5-3-4-12(6-13)19(20,21)22/h3-8,10H,1-2H3,(H,24,25)
AuxInfo	1/1/N:17,18,2,3,4,6,5,7,1,8,9,11,13,10,12,15,16,14,19,25,26,27,20,21,22,23,24/E:(20,21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;s3d6;d7s10;d4s6;d9s10;s5;s7d15;;;s11;t1;d8s12;s13s14;s15s17;s16s18;s19;s19;s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s22;/rC:4.3437,-.5122,0;5.2013,-2.775,0;5.1928,-3.775,0;4.3336,-2.2675,0;.8707,-.4993,0;3.4577,-3.7652,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.3254,-4.2727,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;4.3213,-5.2727,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;3.3213,-5.2686,0;5.3213,-5.2768,0;4.3172,-6.2727,0;5.636,-2.528,0;5.6244,-4.0274,0;4.3378,-1.7676,0;.8712,-.9993,0;3.024,-4.0141,0;.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	CHEMBL109503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109503.sdf