CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192198 (2534565)

Formula C₃₀H₂₀N₄O₃

MW 484.51

InChIKey FWFAPJMGODJGGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 6.60038

PSA 97.1

MR 140.669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.00761

PM7_Total_Energy_ev -5580.87174

PM7_Electronic_Energy_ev -52613.49027

PM7_Dipole_Debye 2.90585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 459.05

PM7_COSMO_Volue_cubic_ang 563.74

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.4489861333333334

OPENEYE_Name 6-(2-furyl)-4-(4-hydroxy-3-methoxy-phenyl)-1,3-diphenyl-pyrazolo[3,4-b]pyridine-5-carbonitrile

SMILES C(#N)c1c(c2c(nn(c2nc1c3ccco3)c4ccccc4)c5ccccc5)c6ccc(c(c6)OC)O

Canonical_SMILES N#Cc1c(nc2c(c1c1ccc(c(c1)OC)O)c(nn2c1ccccc1)c1ccccc1)c1ccco1

InChI 1/C30H20N4O3/c1-36-25-17-20(14-15-23(25)35)26-22(18-31)29(24-13-8-16-37-24)32-30-27(26)28(19-9-4-2-5-10-19)33-34(30)21-11-6-3-7-12-21/h2-17,35H,1H3

InChI_3D 1S/C30H20N4O3/c1-36-25-17-20(14-15-23(25)35)26-22(18-31)29(24-13-8-16-37-24)32-30-27(26)28(19-9-4-2-5-10-19)33-34(30)21-11-6-3-7-12-21/h2-17,35H,1H3

AuxInfo 1/0/N:30,2,3,4,5,6,7,8,9,10,12,13,15,11,14,17,16,1,20,21,23,18,24,28,25,22,19,27,26,29,31,32,33,34,36,37,35/E:(4,5)(6,7)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;;s6;d7;d11;s8;;d8;s1;;d9s10;s11d16;d18s19s21;d12s13;s14;s16d24;s18;s19s20;d15s26;d19;;t1;d26s29;d27;s23s29s33;s17s28;s24;s25s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s36;/rC:-.8675,.4975,0;3.6242,3.174,0;3.6239,-4.1815,0;4.2954,2.4328,0;2.6454,2.969,0;2.6452,-3.9764,0;4.2953,-3.4403,0;-1.9487,-2.7141,0;3.9848,1.4768,0;2.3347,2.013,0;.0027,2.7592,0;2.3346,-3.0204,0;3.9847,-2.4843,0;-.0017,3.7592,0;-.9696,-2.5031,0;1.7378,2.7618,0;-2.4488,-1.8482,0;;1.736,0,0;3.0028,1.262,0;.868,2.2579,0;.868,.5079,0;3.0028,-2.2695,0;.8681,4.2631,0;1.7423,3.7669,0;0,-1.0058,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6061,5.2682,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.784,-1.1006,0;.8637,5.263,0;2.6076,4.2682,0;3.7787,3.6496,0;3.7784,-4.657,0;4.7844,2.5374,0;2.3114,3.3411,0;2.3111,-4.3484,0;4.7842,-3.545,0;-2.1513,-3.1712,0;4.3204,1.1062,0;1.8453,1.9105,0;-.43,2.5085,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4354,4.0079,0;-.5975,-2.8371,0;2.1704,2.5111,0;-2.9462,-1.7976,0;2.1061,5.2674,0;3.1061,5.2689,0;2.6054,5.7682,0;.4296,5.5111,0;

Duplicates CHEMBL5192198

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.sdf

Formula	C₃₀H₂₀N₄O₃
MW	484.51
InChIKey	FWFAPJMGODJGGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	6.60038
PSA	97.1
MR	140.669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.00761
PM7_Total_Energy_ev	-5580.87174
PM7_Electronic_Energy_ev	-52613.49027
PM7_Dipole_Debye	2.90585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	459.05
PM7_COSMO_Volue_cubic_ang	563.74
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.4489861333333334
OPENEYE_Name	6-(2-furyl)-4-(4-hydroxy-3-methoxy-phenyl)-1,3-diphenyl-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILES	C(#N)c1c(c2c(nn(c2nc1c3ccco3)c4ccccc4)c5ccccc5)c6ccc(c(c6)OC)O
Canonical_SMILES	N#Cc1c(nc2c(c1c1ccc(c(c1)OC)O)c(nn2c1ccccc1)c1ccccc1)c1ccco1
InChI	1/C30H20N4O3/c1-36-25-17-20(14-15-23(25)35)26-22(18-31)29(24-13-8-16-37-24)32-30-27(26)28(19-9-4-2-5-10-19)33-34(30)21-11-6-3-7-12-21/h2-17,35H,1H3
InChI_3D	1S/C30H20N4O3/c1-36-25-17-20(14-15-23(25)35)26-22(18-31)29(24-13-8-16-37-24)32-30-27(26)28(19-9-4-2-5-10-19)33-34(30)21-11-6-3-7-12-21/h2-17,35H,1H3
AuxInfo	1/0/N:30,2,3,4,5,6,7,8,9,10,12,13,15,11,14,17,16,1,20,21,23,18,24,28,25,22,19,27,26,29,31,32,33,34,36,37,35/E:(4,5)(6,7)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;;s6;d7;d11;s8;;d8;s1;;d9s10;s11d16;d18s19s21;d12s13;s14;s16d24;s18;s19s20;d15s26;d19;;t1;d26s29;d27;s23s29s33;s17s28;s24;s25s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s36;/rC:-.8675,.4975,0;3.6242,3.174,0;3.6239,-4.1815,0;4.2954,2.4328,0;2.6454,2.969,0;2.6452,-3.9764,0;4.2953,-3.4403,0;-1.9487,-2.7141,0;3.9848,1.4768,0;2.3347,2.013,0;.0027,2.7592,0;2.3346,-3.0204,0;3.9847,-2.4843,0;-.0017,3.7592,0;-.9696,-2.5031,0;1.7378,2.7618,0;-2.4488,-1.8482,0;;1.736,0,0;3.0028,1.262,0;.868,2.2579,0;.868,.5079,0;3.0028,-2.2695,0;.8681,4.2631,0;1.7423,3.7669,0;0,-1.0058,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6061,5.2682,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.784,-1.1006,0;.8637,5.263,0;2.6076,4.2682,0;3.7787,3.6496,0;3.7784,-4.657,0;4.7844,2.5374,0;2.3114,3.3411,0;2.3111,-4.3484,0;4.7842,-3.545,0;-2.1513,-3.1712,0;4.3204,1.1062,0;1.8453,1.9105,0;-.43,2.5085,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4354,4.0079,0;-.5975,-2.8371,0;2.1704,2.5111,0;-2.9462,-1.7976,0;2.1061,5.2674,0;3.1061,5.2689,0;2.6054,5.7682,0;.4296,5.5111,0;
Duplicates	CHEMBL5192198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192198.sdf