CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193304 (2535792)

Formula C₁₈H₁₁Cl₃N₄

MW 389.67

InChIKey PXVAGIKLYJHUAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 6.2111

PSA 56.73

MR 103.735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.82535

PM7_Total_Energy_ev -3902.28766

PM7_Electronic_Energy_ev -28957.91418

PM7_Dipole_Debye 9.05051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 351.73

PM7_COSMO_Volue_cubic_ang 408.01

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 3.29285698509111

OPENEYE_Name 6-chloro-5-(2,6-dichlorophenyl)-2-phenyl-pyrazolo[3,4-b]pyridin-3-amine

SMILES c1ccc(cc1)n2c(c3cc(c(nc3n2)Cl)c4c(cccc4Cl)Cl)N

Canonical_SMILES Clc1nc2nn(c(c2cc1c1c(Cl)cccc1Cl)N)c1ccccc1

InChI 1/C18H11Cl3N4/c19-13-7-4-8-14(20)15(13)11-9-12-17(22)25(10-5-2-1-3-6-10)24-18(12)23-16(11)21/h1-9H,22H2

InChI_3D 1S/C18H11Cl3N4/c19-13-7-4-8-14(20)15(13)11-9-12-17(22)25(10-5-2-1-3-6-10)24-18(12)23-16(11)21/h1-9H,22H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,11,10,14,15,12,17,18,16,23,24,25,22,19,20,21/E:(2,3)(5,6)(7,8)(13,14)(19,20)/rA:36nCCCCCCCCCCCCCCCCCCNNNNClClClHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d9;s11;d5s6;s7d12;d8s12;s10;s11;d10;s16d17;d16;s13s18s20;s18;s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;-2.6113,1.4872,0;4.7935,-1.371,0;4.7934,.364,0;-2.6026,.4872,0;-1.7438,1.9949,0;.868,.5079,0;1.736,0,0;;-.8675,.4975,0;4.2858,-.5035,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;-1.7306,-1.0102,0;-.0044,2.0077,0;-.8653,-1.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;-3.0462,1.7341,0;4.5449,-1.8048,0;4.5447,.7977,0;-3.0341,.2347,0;-1.7482,2.4949,0;.868,1.0079,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates CHEMBL5193304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.sdf

Formula	C₁₈H₁₁Cl₃N₄
MW	389.67
InChIKey	PXVAGIKLYJHUAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	6.2111
PSA	56.73
MR	103.735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.82535
PM7_Total_Energy_ev	-3902.28766
PM7_Electronic_Energy_ev	-28957.91418
PM7_Dipole_Debye	9.05051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	351.73
PM7_COSMO_Volue_cubic_ang	408.01
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	3.29285698509111
OPENEYE_Name	6-chloro-5-(2,6-dichlorophenyl)-2-phenyl-pyrazolo[3,4-b]pyridin-3-amine
SMILES	c1ccc(cc1)n2c(c3cc(c(nc3n2)Cl)c4c(cccc4Cl)Cl)N
Canonical_SMILES	Clc1nc2nn(c(c2cc1c1c(Cl)cccc1Cl)N)c1ccccc1
InChI	1/C18H11Cl3N4/c19-13-7-4-8-14(20)15(13)11-9-12-17(22)25(10-5-2-1-3-6-10)24-18(12)23-16(11)21/h1-9H,22H2
InChI_3D	1S/C18H11Cl3N4/c19-13-7-4-8-14(20)15(13)11-9-12-17(22)25(10-5-2-1-3-6-10)24-18(12)23-16(11)21/h1-9H,22H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,11,10,14,15,12,17,18,16,23,24,25,22,19,20,21/E:(2,3)(5,6)(7,8)(13,14)(19,20)/rA:36nCCCCCCCCCCCCCCCCCCNNNNClClClHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;s9;d9;s11;d5s6;s7d12;d8s12;s10;s11;d10;s16d17;d16;s13s18s20;s18;s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;-2.6113,1.4872,0;4.7935,-1.371,0;4.7934,.364,0;-2.6026,.4872,0;-1.7438,1.9949,0;.868,.5079,0;1.736,0,0;;-.8675,.4975,0;4.2858,-.5035,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;3.0029,1.262,0;-1.7306,-1.0102,0;-.0044,2.0077,0;-.8653,-1.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;-3.0462,1.7341,0;4.5449,-1.8048,0;4.5447,.7977,0;-3.0341,.2347,0;-1.7482,2.4949,0;.868,1.0079,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	CHEMBL5193304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193304.sdf