CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111520_t0 (12555)

Formula C₁₈H₁₄N₄O₄

MW 350.33

InChIKey WEOXCMIQDJTOOP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 4.26308

PSA 116.83

MR 96.2272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.60831

PM7_Total_Energy_ev -4320.39295

PM7_Electronic_Energy_ev -31946.63218

PM7_Dipole_Debye 9.3197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.85

PM7_COSMO_Area_square_ang 348.75

PM7_COSMO_Volue_cubic_ang 395.2

PM7_Electron_Affinity_ev 1.85

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 4.134568965517241

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

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)[N+](=O)[O-])OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)[N](=O)O)cc(c(c2)OC)OC

InChI 1/C18H14N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H15N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,14,10,11,15,16,13,19,20,21,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:22.5/rA:40nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;d4s7;s5;s6d15;;;t1;d8s11;s12s13;s14;s22;d22;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:4.3437,-.5122,0;4.9617,-4.6473,0;4.1007,-4.1387,0;5.8357,-4.1509,0;.8707,-.4993,0;.8707,1.5185,0;4.9788,-2.6422,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8487,-3.1458,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.7183,-2.6519,0;7.5807,-3.158,0;6.7253,-1.6519,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9575,-5.1473,0;3.6659,-4.3857,0;6.2662,-4.4052,0;.8712,-.9993,0;.8707,2.0185,0;4.9809,-2.1422,0;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 CHEMBL111520_t0;CHEMBL111520_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.sdf

Formula	C₁₈H₁₄N₄O₄
MW	350.33
InChIKey	WEOXCMIQDJTOOP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	4.26308
PSA	116.83
MR	96.2272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.60831
PM7_Total_Energy_ev	-4320.39295
PM7_Electronic_Energy_ev	-31946.63218
PM7_Dipole_Debye	9.3197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.85
PM7_COSMO_Area_square_ang	348.75
PM7_COSMO_Volue_cubic_ang	395.2
PM7_Electron_Affinity_ev	1.85
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	4.134568965517241
OPENEYE_Name	6,7-dimethoxy-4-(3-nitroanilino)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)[N+](=O)[O-])OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)[N](=O)O)cc(c(c2)OC)OC
InChI	1/C18H14N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H15N4O4/c1-25-16-7-14-15(8-17(16)26-2)20-10-11(9-19)18(14)21-12-4-3-5-13(6-12)22(23)24/h3-8,10H,1-2H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,14,10,11,15,16,13,19,20,21,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:22.5/rA:40nCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;d4s7;s5;s6d15;;;t1;d8s11;s12s13;s14;s22;d22;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:4.3437,-.5122,0;4.9617,-4.6473,0;4.1007,-4.1387,0;5.8357,-4.1509,0;.8707,-.4993,0;.8707,1.5185,0;4.9788,-2.6422,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8487,-3.1458,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.7183,-2.6519,0;7.5807,-3.158,0;6.7253,-1.6519,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9575,-5.1473,0;3.6659,-4.3857,0;6.2662,-4.4052,0;.8712,-.9993,0;.8707,2.0185,0;4.9809,-2.1422,0;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	CHEMBL111520_t0;CHEMBL111520_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111520_t0.sdf