CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110036 (10822)

Formula C₁₈H₁₆N₄O₂

MW 320.35

InChIKey MZQKSJFIOAVZJR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 4.10368

PSA 93.19

MR 93.3901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.23413

PM7_Total_Energy_ev -3760.17892

PM7_Electronic_Energy_ev -28670.81745

PM7_Dipole_Debye 6.73315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 328.64

PM7_COSMO_Volue_cubic_ang 385.69

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.128

PM7_Global_Hardness_ev 3.564

PM7_Global_Softness_ev 0.28058361391694725

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.891

PM7_Electrophilicity_ev 3.522744248035915

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

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

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

InChI 1/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)/f/h22H

InChI_3D 1S/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,13,10,11,15,16,14,19,21,20,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d4s7;d9s10;s5;s6d15;;;t1;d8s11;s12;s13s14;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;s21;s22;/rC:4.3437,-.5122,0;5.2013,-2.775,0;5.1928,-3.775,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4577,-3.7652,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.3254,-4.2727,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3213,-5.2727,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;5.636,-2.528,0;5.6244,-4.0274,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.024,-4.0141,0;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;3.8872,-5.5209,0;4.7533,-5.5245,0;2.1597,-2.5029,0;

Duplicates CHEMBL110036

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.sdf

Formula	C₁₈H₁₆N₄O₂
MW	320.35
InChIKey	MZQKSJFIOAVZJR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	4.10368
PSA	93.19
MR	93.3901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.23413
PM7_Total_Energy_ev	-3760.17892
PM7_Electronic_Energy_ev	-28670.81745
PM7_Dipole_Debye	6.73315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	328.64
PM7_COSMO_Volue_cubic_ang	385.69
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.128
PM7_Global_Hardness_ev	3.564
PM7_Global_Softness_ev	0.28058361391694725
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.891
PM7_Electrophilicity_ev	3.522744248035915
OPENEYE_Name	4-(3-aminoanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)N)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)N)cc(c(c2)OC)OC
InChI	1/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)/f/h22H
InChI_3D	1S/C18H16N4O2/c1-23-16-7-14-15(8-17(16)24-2)21-10-11(9-19)18(14)22-13-5-3-4-12(20)6-13/h3-8,10H,20H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,13,10,11,15,16,14,19,21,20,22,23,24/F:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d4s7;d9s10;s5;s6d15;;;t1;d8s11;s12;s13s14;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;s21;s22;/rC:4.3437,-.5122,0;5.2013,-2.775,0;5.1928,-3.775,0;4.3336,-2.2675,0;.8707,-.4993,0;.8707,1.5185,0;3.4577,-3.7652,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.3254,-4.2727,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;4.3213,-5.2727,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;5.636,-2.528,0;5.6244,-4.0274,0;4.3378,-1.7676,0;.8712,-.9993,0;.8707,2.0185,0;3.024,-4.0141,0;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;3.8872,-5.5209,0;4.7533,-5.5245,0;2.1597,-2.5029,0;
Duplicates	CHEMBL110036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110036.sdf