CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110035 (10821)

Formula C₂₀H₂₀N₄O₂

MW 348.4

InChIKey OLPCFXOXZCAXNQ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.00628

PSA 70.41

MR 103.193

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.36358

PM7_Total_Energy_ev -4059.46443

PM7_Electronic_Energy_ev -33320.95113

PM7_Dipole_Debye 7.66582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.139

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 354.63

PM7_COSMO_Volue_cubic_ang 432.14

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 8.139

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 3.345512862211709

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

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

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

InChI 1/C20H20N4O2/c1-24(2)15-7-5-6-14(8-15)23-20-13(11-21)12-22-17-10-19(26-4)18(25-3)9-16(17)20/h5-10,12H,1-4H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H20N4O2/c1-24(2)15-7-5-6-14(8-15)23-20-13(11-21)12-22-17-10-19(26-4)18(25-3)9-16(17)20/h5-10,12H,1-4H3,(H,22,23)

AuxInfo 1/1/N:17,18,19,20,2,3,4,7,5,6,1,8,9,12,13,10,11,15,16,14,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d4s7;d9s10;s5;s6d15;;;;;t1;d8s11;s12s14;s13s17s18;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;5.1882,-3.7724,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7653,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;4.3186,-4.2766,0;2.6039,-.5053,0;;0,1.0089,0;5.1784,-5.7801,0;3.4464,-5.773,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3145,-5.2766,0;-.8653,-.5013,0;-.8675,1.5063,0;5.626,-2.5184,0;4.329,-1.7662,0;5.6209,-4.023,0;.8712,-.9993,0;.8707,2.0185,0;3.0184,-4.0122,0;3.9191,1.2491,0;5.4302,-5.3481,0;4.9267,-6.2121,0;5.6104,-6.0319,0;3.6946,-6.207,0;3.1982,-5.3389,0;3.0124,-6.0212,0;-.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 CHEMBL110035;CHEMBL1203037_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.sdf

Formula	C₂₀H₂₀N₄O₂
MW	348.4
InChIKey	OLPCFXOXZCAXNQ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.00628
PSA	70.41
MR	103.193
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.36358
PM7_Total_Energy_ev	-4059.46443
PM7_Electronic_Energy_ev	-33320.95113
PM7_Dipole_Debye	7.66582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.139
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	354.63
PM7_COSMO_Volue_cubic_ang	432.14
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	8.139
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	3.345512862211709
OPENEYE_Name	4-[3-(dimethylamino)anilino]-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)N(C)C)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)N(C)C)cc(c(c2)OC)OC
InChI	1/C20H20N4O2/c1-24(2)15-7-5-6-14(8-15)23-20-13(11-21)12-22-17-10-19(26-4)18(25-3)9-16(17)20/h5-10,12H,1-4H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H20N4O2/c1-24(2)15-7-5-6-14(8-15)23-20-13(11-21)12-22-17-10-19(26-4)18(25-3)9-16(17)20/h5-10,12H,1-4H3,(H,22,23)
AuxInfo	1/1/N:17,18,19,20,2,3,4,7,5,6,1,8,9,12,13,10,11,15,16,14,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d4s7;d9s10;s5;s6d15;;;;;t1;d8s11;s12s14;s13s17s18;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:4.3437,-.5122,0;5.1924,-2.7673,0;4.3269,-2.2662,0;5.1882,-3.7724,0;.8707,-.4993,0;.8707,1.5185,0;3.4532,-3.7653,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;4.3186,-4.2766,0;2.6039,-.5053,0;;0,1.0089,0;5.1784,-5.7801,0;3.4464,-5.773,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3145,-5.2766,0;-.8653,-.5013,0;-.8675,1.5063,0;5.626,-2.5184,0;4.329,-1.7662,0;5.6209,-4.023,0;.8712,-.9993,0;.8707,2.0185,0;3.0184,-4.0122,0;3.9191,1.2491,0;5.4302,-5.3481,0;4.9267,-6.2121,0;5.6104,-6.0319,0;3.6946,-6.207,0;3.1982,-5.3389,0;3.0124,-6.0212,0;-.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	CHEMBL110035;CHEMBL1203037_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110035.sdf