CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199426 (2542386)

Formula C₂₄H₂₂Cl₂N₆O₃

MW 513.38

InChIKey ULOOZIZLBNRNAM-LELJVTLKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 3.5614

PSA 94.28

MR 138.38

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.64386

PM7_Total_Energy_ev -5780.33813

PM7_Electronic_Energy_ev -53843.87126

PM7_Dipole_Debye 4.23135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 462.88

PM7_COSMO_Volue_cubic_ang 568.65

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.185696682464455

OPENEYE_Name 2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-morpholino-8-oxo-purin-9-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)Cn2c3c(c(nc(n3)Cl)N4CCOCC4)n(c2=O)Cc5ccc(cc5)Cl

Canonical_SMILES O=C(Cn1c(=O)n(c2c1nc(Cl)nc2N1CCOCC1)Cc1ccc(cc1)Cl)Nc1ccccc1

InChI 1/C24H22Cl2N6O3/c25-17-8-6-16(7-9-17)14-31-20-21(30-10-12-35-13-11-30)28-23(26)29-22(20)32(24(31)34)15-19(33)27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,27,33)/f/h27H

InChI_3D 1S/C24H22Cl2N6O3/c25-17-8-6-16(7-9-17)14-31-20-21(30-10-12-35-13-11-30)28-23(26)29-22(20)32(24(31)34)15-19(33)27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,27,33)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,19,20,21,22,23,24,10,13,12,18,11,15,14,16,17,34,35,30,26,25,29,27,28,32,31,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s8d9;d11;s11;;;;;;s19;s20;s10;s18;s14d16;d15s16;s11s17s23;s14s17s24;s15s19s20;s12s18;d17;d18;s21s22;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:4.352,-6.7995,0;3.3732,-6.5944,0;5.0233,-6.0583,0;4.0589,1.8297,0;3.5227,.1796,0;3.0627,-5.6384,0;4.7128,-5.1023,0;5.0149,1.519,0;4.4787,-.1311,0;3.3177,1.1584,0;.868,-.5079,0;3.7309,-4.8875,0;5.2297,.5371,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;-.8675,2.2475,0;.8675,2.2475,0;-.8675,3.2527,0;.8675,3.2527,0;2.3666,1.4674,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;3.4219,-3.9364,0;3.4178,-1.0114,0;1.7746,-4.4716,0;0,3.7604,0;6.1807,.228,0;-1.7333,-2.0149,0;4.5065,-7.275,0;3.0392,-6.9664,0;5.5123,-6.163,0;3.9543,2.3186,0;3.1507,-.1544,0;2.5733,-5.5358,0;5.0484,-4.7317,0;5.3855,1.8546,0;4.5812,-.6204,0;-1.0376,1.7773,0;-1.36,2.3338,0;1.36,2.3338,0;1.0376,1.7773,0;-1.3597,3.1649,0;-1.0404,3.7219,0;1.0404,3.7219,0;1.3597,3.1649,0;1.8911,1.622,0;2.5212,1.943,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7565,-3.5648,0;

Duplicates CHEMBL5199426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.sdf

Formula	C₂₄H₂₂Cl₂N₆O₃
MW	513.38
InChIKey	ULOOZIZLBNRNAM-LELJVTLKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	3.5614
PSA	94.28
MR	138.38
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.64386
PM7_Total_Energy_ev	-5780.33813
PM7_Electronic_Energy_ev	-53843.87126
PM7_Dipole_Debye	4.23135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	462.88
PM7_COSMO_Volue_cubic_ang	568.65
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.185696682464455
OPENEYE_Name	2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-morpholino-8-oxo-purin-9-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cn2c3c(c(nc(n3)Cl)N4CCOCC4)n(c2=O)Cc5ccc(cc5)Cl
Canonical_SMILES	O=C(Cn1c(=O)n(c2c1nc(Cl)nc2N1CCOCC1)Cc1ccc(cc1)Cl)Nc1ccccc1
InChI	1/C24H22Cl2N6O3/c25-17-8-6-16(7-9-17)14-31-20-21(30-10-12-35-13-11-30)28-23(26)29-22(20)32(24(31)34)15-19(33)27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,27,33)/f/h27H
InChI_3D	1S/C24H22Cl2N6O3/c25-17-8-6-16(7-9-17)14-31-20-21(30-10-12-35-13-11-30)28-23(26)29-22(20)32(24(31)34)15-19(33)27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,27,33)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,19,20,21,22,23,24,10,13,12,18,11,15,14,16,17,34,35,30,26,25,29,27,28,32,31,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;;d6s7;s8d9;d11;s11;;;;;;s19;s20;s10;s18;s14d16;d15s16;s11s17s23;s14s17s24;s15s19s20;s12s18;d17;d18;s21s22;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;/rC:4.352,-6.7995,0;3.3732,-6.5944,0;5.0233,-6.0583,0;4.0589,1.8297,0;3.5227,.1796,0;3.0627,-5.6384,0;4.7128,-5.1023,0;5.0149,1.519,0;4.4787,-.1311,0;3.3177,1.1584,0;.868,-.5079,0;3.7309,-4.8875,0;5.2297,.5371,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;-.8675,2.2475,0;.8675,2.2475,0;-.8675,3.2527,0;.8675,3.2527,0;2.3666,1.4674,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1.75,0;3.4219,-3.9364,0;3.4178,-1.0114,0;1.7746,-4.4716,0;0,3.7604,0;6.1807,.228,0;-1.7333,-2.0149,0;4.5065,-7.275,0;3.0392,-6.9664,0;5.5123,-6.163,0;3.9543,2.3186,0;3.1507,-.1544,0;2.5733,-5.5358,0;5.0484,-4.7317,0;5.3855,1.8546,0;4.5812,-.6204,0;-1.0376,1.7773,0;-1.36,2.3338,0;1.36,2.3338,0;1.0376,1.7773,0;-1.3597,3.1649,0;-1.0404,3.7219,0;1.0404,3.7219,0;1.3597,3.1649,0;1.8911,1.622,0;2.5212,1.943,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7565,-3.5648,0;
Duplicates	CHEMBL5199426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199426.sdf