CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193007_t0 (2535460)

Formula C₂₃H₂₂Cl₂N₄O₃

MW 473.36

InChIKey VQNCIRRXQQTXEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.5009

PSA 93.03

MR 126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.36477

PM7_Total_Energy_ev -5283.8852

PM7_Electronic_Energy_ev -45836.30708

PM7_Dipole_Debye 12.44898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 449.37

PM7_COSMO_Volue_cubic_ang 533.36

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 3.6356191827468787

OPENEYE_Name 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-isopropyl-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one

SMILES c1cc(c(c(c1)Cl)n2c-3nc(nc(=O)c3c([nH]2)C(C)C)Cc4ccc(cc4)OCCO)Cl

Canonical_SMILES OCCOc1ccc(cc1)Cc1nc(=O)c2c(n1)n([nH]c2C(C)C)c1c(Cl)cccc1Cl

InChI 1/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,28,30H,10-12H2,1-2H3

InChI_3D 1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,28,30H,10-12H2,1-2H3

AuxInfo 1/0/N:18,19,1,6,7,2,3,4,5,21,22,20,23,8,10,11,12,17,13,14,9,15,16,31,32,24,25,26,27,29,28,30/E:(1,2)(4,5)(6,7)(8,9)(16,17)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;d13;s13;s13;;;;s8s17;;s21;s14s18s19;d15s17;s16d17;s14;s9s15s26;d16;s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s29;/rC:2.7628,-4.6816,0;-2.5943,-3.5162,0;-3.4639,-2.0148,0;-3.4642,-4.02,0;-4.3338,-2.5186,0;3.4276,-3.9346,0;1.779,-4.4755,0;-2.5986,-2.5161,0;2.1348,-2.7774,0;-4.3383,-3.5238,0;3.1186,-2.9835,0;1.46,-3.5223,0;.868,-.5079,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;1.4156,1.7765,0;3.3177,1.1584,0;-1.7333,-2.0149,0;-5.2008,-6.025,0;-5.2022,-5.025,0;2.3666,1.4674,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;-5.1994,-7.025,0;-5.2036,-4.025,0;3.7867,-2.2394,0;.4812,-3.3172,0;2.9194,-5.1565,0;-2.1606,-3.7649,0;-3.4639,-1.5148,0;-3.462,-4.52,0;-4.7664,-2.268,0;3.917,-4.0371,0;1.4466,-4.849,0;1.2611,1.301,0;1.5701,2.252,0;.9401,1.931,0;3.4722,1.6339,0;3.7932,1.0039,0;3.1632,.6829,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;-4.7008,-6.0243,0;-5.7008,-6.0257,0;-5.7022,-5.0257,0;-4.7022,-5.0243,0;2.5212,1.943,0;2.9178,-1.0115,0;-4.766,-7.2744,0;

Duplicates CHEMBL5193007_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.sdf

Formula	C₂₃H₂₂Cl₂N₄O₃
MW	473.36
InChIKey	VQNCIRRXQQTXEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.5009
PSA	93.03
MR	126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.36477
PM7_Total_Energy_ev	-5283.8852
PM7_Electronic_Energy_ev	-45836.30708
PM7_Dipole_Debye	12.44898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	449.37
PM7_COSMO_Volue_cubic_ang	533.36
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	3.6356191827468787
OPENEYE_Name	1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-isopropyl-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one
SMILES	c1cc(c(c(c1)Cl)n2c-3nc(nc(=O)c3c([nH]2)C(C)C)Cc4ccc(cc4)OCCO)Cl
Canonical_SMILES	OCCOc1ccc(cc1)Cc1nc(=O)c2c(n1)n([nH]c2C(C)C)c1c(Cl)cccc1Cl
InChI	1/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,28,30H,10-12H2,1-2H3
InChI_3D	1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,28,30H,10-12H2,1-2H3
AuxInfo	1/0/N:18,19,1,6,7,2,3,4,5,21,22,20,23,8,10,11,12,17,13,14,9,15,16,31,32,24,25,26,27,29,28,30/E:(1,2)(4,5)(6,7)(8,9)(16,17)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;;d13;s13;s13;;;;s8s17;;s21;s14s18s19;d15s17;s16d17;s14;s9s15s26;d16;s21;s10s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s29;/rC:2.7628,-4.6816,0;-2.5943,-3.5162,0;-3.4639,-2.0148,0;-3.4642,-4.02,0;-4.3338,-2.5186,0;3.4276,-3.9346,0;1.779,-4.4755,0;-2.5986,-2.5161,0;2.1348,-2.7774,0;-4.3383,-3.5238,0;3.1186,-2.9835,0;1.46,-3.5223,0;.868,-.5079,0;1.8258,-.1969,0;.868,-1.515,0;;-.868,-1.5137,0;1.4156,1.7765,0;3.3177,1.1584,0;-1.7333,-2.0149,0;-5.2008,-6.025,0;-5.2022,-5.025,0;2.3666,1.4674,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;-5.1994,-7.025,0;-5.2036,-4.025,0;3.7867,-2.2394,0;.4812,-3.3172,0;2.9194,-5.1565,0;-2.1606,-3.7649,0;-3.4639,-1.5148,0;-3.462,-4.52,0;-4.7664,-2.268,0;3.917,-4.0371,0;1.4466,-4.849,0;1.2611,1.301,0;1.5701,2.252,0;.9401,1.931,0;3.4722,1.6339,0;3.7932,1.0039,0;3.1632,.6829,0;-1.9839,-1.5823,0;-1.4827,-2.4476,0;-4.7008,-6.0243,0;-5.7008,-6.0257,0;-5.7022,-5.0257,0;-4.7022,-5.0243,0;2.5212,1.943,0;2.9178,-1.0115,0;-4.766,-7.2744,0;
Duplicates	CHEMBL5193007_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193007_t0.sdf