CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187276 (2529172)

Formula C₁₃H₁₀Cl₂N₄O

MW 309.15

InChIKey SCPLWEIGLJKPMN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.3988

PSA 76.7

MR 81.4761

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.86758

PM7_Total_Energy_ev -3304.42593

PM7_Electronic_Energy_ev -22141.08827

PM7_Dipole_Debye 8.61275

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 289.19

PM7_COSMO_Volue_cubic_ang 326.5

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.452010468712824

OPENEYE_Name 3-amino-5-(2,6-dichlorophenyl)-2-methyl-7~{H}-pyrazolo[3,4-b]pyridin-6-one

SMILES c1cc(c(c(c1)Cl)c2cc3c(nn(c3N)C)[nH]c2=O)Cl

Canonical_SMILES Clc1cccc(c1c1cc2c([nH]c1=O)nn(c2N)C)Cl

InChI 1/C13H10Cl2N4O/c1-19-11(16)7-5-6(13(20)17-12(7)18-19)10-8(14)3-2-4-9(10)15/h2-5H,16H2,1H3,(H,17,18,20)/f/h17H

InChI_3D 1S/C13H10Cl2N4O/c1-19-11(16)7-5-6(13(20)17-12(7)18-19)10-8(14)3-2-4-9(10)15/h2-5H,16H2,1H3,(H,17,18,20)

AuxInfo 1/1/N:13,1,2,3,10,11,5,6,7,4,9,8,12,19,20,17,16,14,15,18/E:(3,4)(8,9)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOClClHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s5;s4d10;s11;;d8;s9s13s14;s8s12;s9;d12;s6;s7;s1;s2;s3;s10;s13;s13;s13;s16;s17;s17;/rC:-2.6113,1.4872,0;-2.6026,.4872,0;-1.7438,1.9949,0;-.8675,.4975,0;1.736,0,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;4.2858,-.5035,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,-1.5037,0;3.0029,1.262,0;-.8653,-1.507,0;-1.7306,-1.0102,0;-.0044,2.0077,0;-3.0462,1.7341,0;-3.0341,.2347,0;-1.7482,2.4949,0;.868,1.0079,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.8677,-2.0037,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates CHEMBL5187276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.sdf

Formula	C₁₃H₁₀Cl₂N₄O
MW	309.15
InChIKey	SCPLWEIGLJKPMN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.3988
PSA	76.7
MR	81.4761
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.86758
PM7_Total_Energy_ev	-3304.42593
PM7_Electronic_Energy_ev	-22141.08827
PM7_Dipole_Debye	8.61275
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	289.19
PM7_COSMO_Volue_cubic_ang	326.5
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.452010468712824
OPENEYE_Name	3-amino-5-(2,6-dichlorophenyl)-2-methyl-7~{H}-pyrazolo[3,4-b]pyridin-6-one
SMILES	c1cc(c(c(c1)Cl)c2cc3c(nn(c3N)C)[nH]c2=O)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2c([nH]c1=O)nn(c2N)C)Cl
InChI	1/C13H10Cl2N4O/c1-19-11(16)7-5-6(13(20)17-12(7)18-19)10-8(14)3-2-4-9(10)15/h2-5H,16H2,1H3,(H,17,18,20)/f/h17H
InChI_3D	1S/C13H10Cl2N4O/c1-19-11(16)7-5-6(13(20)17-12(7)18-19)10-8(14)3-2-4-9(10)15/h2-5H,16H2,1H3,(H,17,18,20)
AuxInfo	1/1/N:13,1,2,3,10,11,5,6,7,4,9,8,12,19,20,17,16,14,15,18/E:(3,4)(8,9)(14,15)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNNOClClHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s5;s4d10;s11;;d8;s9s13s14;s8s12;s9;d12;s6;s7;s1;s2;s3;s10;s13;s13;s13;s16;s17;s17;/rC:-2.6113,1.4872,0;-2.6026,.4872,0;-1.7438,1.9949,0;-.8675,.4975,0;1.736,0,0;-1.735,-.0102,0;-.8674,1.5026,0;1.736,-1.0071,0;2.6938,.311,0;.868,.5079,0;;0,-1.0058,0;4.2858,-.5035,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,-1.5037,0;3.0029,1.262,0;-.8653,-1.507,0;-1.7306,-1.0102,0;-.0044,2.0077,0;-3.0462,1.7341,0;-3.0341,.2347,0;-1.7482,2.4949,0;.868,1.0079,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.8677,-2.0037,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	CHEMBL5187276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187276.sdf