CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199707 (2542695)

Formula C₂₀H₂₂N₄O

MW 334.42

InChIKey KFIUKWSBXNVCHI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.2644

PSA 41.49

MR 104.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.87058

PM7_Total_Energy_ev -3792.07473

PM7_Electronic_Energy_ev -30368.78714

PM7_Dipole_Debye 1.75548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.848

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 361.29

PM7_COSMO_Volue_cubic_ang 405.73

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 7.848

PM7_Energy_Gap_ev 6.959

PM7_Global_Hardness_ev 3.4795

PM7_Global_Softness_ev 0.28739761459979885

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -0.869875

PM7_Electrophilicity_ev 2.7423181850840637

OPENEYE_Name ~{N},~{N}-dimethyl-4-(4-morpholinoquinazolin-2-yl)aniline

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)N(C)C)N4CCOCC4

Canonical_SMILES CN(c1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1)C

InChI 1/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3

InChI_3D 1S/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,6,4,5,7,8,15,16,17,18,10,12,9,11,14,13,21,22,24,23,25/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s11d14;d13s14;s13s15s16;s12s19s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;6.9457,4.0142,0;7.8122,2.5145,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.946,3.0142,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;8.062,2.9475,0;7.5623,2.0814,0;8.2453,2.2646,0;

Duplicates CHEMBL5199707

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.sdf

Formula	C₂₀H₂₂N₄O
MW	334.42
InChIKey	KFIUKWSBXNVCHI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.2644
PSA	41.49
MR	104.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.87058
PM7_Total_Energy_ev	-3792.07473
PM7_Electronic_Energy_ev	-30368.78714
PM7_Dipole_Debye	1.75548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.848
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	361.29
PM7_COSMO_Volue_cubic_ang	405.73
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	7.848
PM7_Energy_Gap_ev	6.959
PM7_Global_Hardness_ev	3.4795
PM7_Global_Softness_ev	0.28739761459979885
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-0.869875
PM7_Electrophilicity_ev	2.7423181850840637
OPENEYE_Name	~{N},~{N}-dimethyl-4-(4-morpholinoquinazolin-2-yl)aniline
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)N(C)C)N4CCOCC4
Canonical_SMILES	CN(c1ccc(cc1)c1nc2ccccc2c(n1)N1CCOCC1)C
InChI	1/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3
InChI_3D	1S/C20H22N4O/c1-23(2)16-9-7-15(8-10-16)19-21-18-6-4-3-5-17(18)20(22-19)24-11-13-25-14-12-24/h3-10H,11-14H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,6,4,5,7,8,15,16,17,18,10,12,9,11,14,13,21,22,24,23,25/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;;s15;s16;;;s11d14;d13s14;s13s15s16;s12s19s20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;6.9457,4.0142,0;7.8122,2.5145,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;6.946,3.0142,0;2.6035,-4.2593,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;6.4457,4.014,0;7.4457,4.0143,0;6.9455,4.5142,0;8.062,2.9475,0;7.5623,2.0814,0;8.2453,2.2646,0;
Duplicates	CHEMBL5199707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199707.sdf