CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109476 (10177)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey JXLUYPNXIHHINO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

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 2.92

logP 4.24868

PSA 67.17

MR 93.9517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.52023

PM7_Total_Energy_ev -3710.29565

PM7_Electronic_Energy_ev -28314.21683

PM7_Dipole_Debye 7.00652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 336.51

PM7_COSMO_Volue_cubic_ang 388.57

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 3.550755396691898

OPENEYE_Name 6,7-dimethoxy-4-(4-methylanilino)quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3)C)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccc(cc1)C)cc(c(c2)OC)OC

InChI 1/C19H17N3O2/c1-12-4-6-14(7-5-12)22-19-13(10-20)11-21-16-9-18(24-3)17(23-2)8-15(16)19/h4-9,11H,1-3H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H17N3O2/c1-12-4-6-14(7-5-12)22-19-13(10-20)11-21-16-9-18(24-3)17(23-2)8-15(16)19/h4-9,11H,1-3H3,(H,21,22)

AuxInfo 1/1/N:17,18,19,2,3,4,5,6,7,1,8,11,9,13,10,12,15,16,14,20,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s8;d6;s2d3;d7s10;s4d5;d9s10;s6;s7d15;s11;;;t1;d8s12;s13s14;s15s18;s16s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;4.3254,-4.2727,0;5.2013,-2.775,0;3.4577,-3.7652,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;5.1928,-3.775,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;6.056,-4.2798,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3233,-4.7727,0;5.636,-2.528,0;3.024,-4.0141,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;6.3084,-3.8482,0;5.8036,-4.7114,0;6.4876,-4.5322,0;-.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 CHEMBL109476

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	JXLUYPNXIHHINO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
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	2.92
logP	4.24868
PSA	67.17
MR	93.9517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.52023
PM7_Total_Energy_ev	-3710.29565
PM7_Electronic_Energy_ev	-28314.21683
PM7_Dipole_Debye	7.00652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	336.51
PM7_COSMO_Volue_cubic_ang	388.57
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	3.550755396691898
OPENEYE_Name	6,7-dimethoxy-4-(4-methylanilino)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(cc3)C)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccc(cc1)C)cc(c(c2)OC)OC
InChI	1/C19H17N3O2/c1-12-4-6-14(7-5-12)22-19-13(10-20)11-21-16-9-18(24-3)17(23-2)8-15(16)19/h4-9,11H,1-3H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H17N3O2/c1-12-4-6-14(7-5-12)22-19-13(10-20)11-21-16-9-18(24-3)17(23-2)8-15(16)19/h4-9,11H,1-3H3,(H,21,22)
AuxInfo	1/1/N:17,18,19,2,3,4,5,6,7,1,8,11,9,13,10,12,15,16,14,20,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s8;d6;s2d3;d7s10;s4d5;d9s10;s6;s7d15;s11;;;t1;d8s12;s13s14;s15s18;s16s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;4.3254,-4.2727,0;5.2013,-2.775,0;3.4577,-3.7652,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;5.1928,-3.775,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;6.056,-4.2798,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3233,-4.7727,0;5.636,-2.528,0;3.024,-4.0141,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;6.3084,-3.8482,0;5.8036,-4.7114,0;6.4876,-4.5322,0;-.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	CHEMBL109476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109476.sdf