CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193780 (2536326)

Formula C₂₆H₂₂Cl₂N₄O₄

MW 525.39

InChIKey CEKQSQDHGDRKND-YLQDWQFSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 6.2366

PSA 105.34

MR 143.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.85436

PM7_Total_Energy_ev -5948.79849

PM7_Electronic_Energy_ev -53340.51561

PM7_Dipole_Debye 3.13515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 485.38

PM7_COSMO_Volue_cubic_ang 571.46

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 2.957348941525752

OPENEYE_Name ~{N}-[2-[[6-(2,6-dichloro-3,5-dimethoxy-phenyl)-4-oxo-3~{H}-quinazolin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide

SMILES c1cc(c(c(c1)NC(=O)C=C)Nc2nc3ccc(cc3c(=O)[nH]2)c4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1nc2ccc(cc2c(=O)[nH]1)c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C26H22Cl2N4O4/c1-5-20(33)29-17-8-6-7-13(2)24(17)31-26-30-16-10-9-14(11-15(16)25(34)32-26)21-22(27)18(35-3)12-19(36-4)23(21)28/h5-12H,1H2,2-4H3,(H,29,33)(H2,30,31,32,34)/f/h29,31-32H

InChI_3D 1S/C26H22Cl2N4O4/c1-5-20(33)29-17-8-6-7-13(2)24(17)31-26-30-16-10-9-14(11-15(16)25(34)32-26)21-22(27)18(35-3)12-19(36-4)23(21)28/h5-12H,1H2,2-4H3,(H,29,33)(H2,30,31,32,34)

AuxInfo 1/1/N:21,24,25,26,22,1,3,5,2,4,6,7,11,8,10,12,13,15,16,23,9,17,18,14,19,20,35,36,30,27,29,28,32,31,33,34/E:(3,4)(18,19)(22,23)(27,28)(35,36)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s6;s3;s4d10;d5;d11s13;d7;s7;d9s15;s9d16;s10;;;d21;s22;s11;;;s12d20;s19s20;s14s20;s13s23;d19;d23;s15s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;/rC:4.3382,5.2686,0;0,1.0056,0;3.4709,4.7708,0;.8679,1.5135,0;5.2059,4.7713,0;.8679,-.4977,0;-2.6048,-1.4986,0;;-.8653,-.5013,0;1.7371,0,0;3.4712,3.7656,0;1.7358,1.0056,0;5.2062,3.7661,0;4.3388,3.2582,0;-2.6004,-.4986,0;-1.735,-2.0025,0;-1.7351,.0026,0;-.8609,-1.5064,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6702,3.7774,0;7.8059,3.2746,0;6.9382,3.7718,0;2.6038,3.2679,0;-3.4642,1.0027,0;-.8757,-3.5064,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0738,3.269,0;2.6037,-1.4989,0;6.9349,4.7718,0;-3.4657,.0027,0;-1.7395,-3.0025,0;-1.735,1.0026,0;.0044,-2.0077,0;4.338,5.7686,0;-.4337,1.2543,0;3.0381,5.0213,0;.8679,2.0135,0;5.6384,5.0221,0;.8677,-.9977,0;-3.0386,-1.7474,0;9.1041,3.5289,0;8.6686,4.2774,0;7.8075,2.7746,0;2.8527,2.8342,0;2.355,3.7016,0;2.1702,3.019,0;-2.9642,1.0019,0;-3.9642,1.0034,0;-3.4635,1.5027,0;-.6237,-3.0745,0;-.4438,-3.7583,0;-1.1276,-3.9383,0;3.9078,-.2477,0;4.7725,1.2583,0;6.0754,2.769,0;

Duplicates CHEMBL5193780

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.sdf

Formula	C₂₆H₂₂Cl₂N₄O₄
MW	525.39
InChIKey	CEKQSQDHGDRKND-YLQDWQFSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	6.2366
PSA	105.34
MR	143.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.85436
PM7_Total_Energy_ev	-5948.79849
PM7_Electronic_Energy_ev	-53340.51561
PM7_Dipole_Debye	3.13515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	485.38
PM7_COSMO_Volue_cubic_ang	571.46
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	2.957348941525752
OPENEYE_Name	~{N}-[2-[[6-(2,6-dichloro-3,5-dimethoxy-phenyl)-4-oxo-3~{H}-quinazolin-2-yl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)NC(=O)C=C)Nc2nc3ccc(cc3c(=O)[nH]2)c4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1nc2ccc(cc2c(=O)[nH]1)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C26H22Cl2N4O4/c1-5-20(33)29-17-8-6-7-13(2)24(17)31-26-30-16-10-9-14(11-15(16)25(34)32-26)21-22(27)18(35-3)12-19(36-4)23(21)28/h5-12H,1H2,2-4H3,(H,29,33)(H2,30,31,32,34)/f/h29,31-32H
InChI_3D	1S/C26H22Cl2N4O4/c1-5-20(33)29-17-8-6-7-13(2)24(17)31-26-30-16-10-9-14(11-15(16)25(34)32-26)21-22(27)18(35-3)12-19(36-4)23(21)28/h5-12H,1H2,2-4H3,(H,29,33)(H2,30,31,32,34)
AuxInfo	1/1/N:21,24,25,26,22,1,3,5,2,4,6,7,11,8,10,12,13,15,16,23,9,17,18,14,19,20,35,36,30,27,29,28,32,31,33,34/E:(3,4)(18,19)(22,23)(27,28)(35,36)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s8;s6;s3;s4d10;d5;d11s13;d7;s7;d9s15;s9d16;s10;;;d21;s22;s11;;;s12d20;s19s20;s14s20;s13s23;d19;d23;s15s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s29;s30;/rC:4.3382,5.2686,0;0,1.0056,0;3.4709,4.7708,0;.8679,1.5135,0;5.2059,4.7713,0;.8679,-.4977,0;-2.6048,-1.4986,0;;-.8653,-.5013,0;1.7371,0,0;3.4712,3.7656,0;1.7358,1.0056,0;5.2062,3.7661,0;4.3388,3.2582,0;-2.6004,-.4986,0;-1.735,-2.0025,0;-1.7351,.0026,0;-.8609,-1.5064,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6702,3.7774,0;7.8059,3.2746,0;6.9382,3.7718,0;2.6038,3.2679,0;-3.4642,1.0027,0;-.8757,-3.5064,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0738,3.269,0;2.6037,-1.4989,0;6.9349,4.7718,0;-3.4657,.0027,0;-1.7395,-3.0025,0;-1.735,1.0026,0;.0044,-2.0077,0;4.338,5.7686,0;-.4337,1.2543,0;3.0381,5.0213,0;.8679,2.0135,0;5.6384,5.0221,0;.8677,-.9977,0;-3.0386,-1.7474,0;9.1041,3.5289,0;8.6686,4.2774,0;7.8075,2.7746,0;2.8527,2.8342,0;2.355,3.7016,0;2.1702,3.019,0;-2.9642,1.0019,0;-3.9642,1.0034,0;-3.4635,1.5027,0;-.6237,-3.0745,0;-.4438,-3.7583,0;-1.1276,-3.9383,0;3.9078,-.2477,0;4.7725,1.2583,0;6.0754,2.769,0;
Duplicates	CHEMBL5193780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193780.sdf