CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189295 (2531355)

Formula C₂₉H₁₈N₄OS

MW 470.55

InChIKey NLIDNBJWZRUZCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 7.06028

PSA 102.97

MR 139.788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.99466

PM7_Total_Energy_ev -5018.34775

PM7_Electronic_Energy_ev -46584.17381

PM7_Dipole_Debye 2.68718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 443.07

PM7_COSMO_Volue_cubic_ang 545.98

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.408103375527426

OPENEYE_Name 4-(4-hydroxyphenyl)-1,3-diphenyl-6-(2-thienyl)pyrazolo[3,4-b]pyridine-5-carbonitrile

SMILES C(#N)c1c(c2c(nn(c2nc1c3cccs3)c4ccccc4)c5ccccc5)c6ccc(cc6)O

Canonical_SMILES N#Cc1c(nc2c(c1c1ccc(cc1)O)c(nn2c1ccccc1)c1ccccc1)c1cccs1

InChI 1/C29H18N4OS/c30-18-23-25(19-13-15-22(34)16-14-19)26-27(20-8-3-1-4-9-20)32-33(21-10-5-2-6-11-21)29(26)31-28(23)24-12-7-17-35-24/h1-17,34H

InChI_3D 1S/C29H18N4OS/c30-18-23-25(19-13-15-22(34)16-14-19)26-27(20-8-3-1-4-9-20)32-33(21-10-5-2-6-11-21)29(26)31-28(23)24-12-7-17-35-24/h1-17,34H

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,13,14,17,11,12,15,16,18,1,21,22,24,25,19,28,23,20,27,26,29,30,31,32,33,34,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;;;s6;d7;d11;s12;s8;d8;s1;;s11d12;d9s10;d19s20s21;d13s14;s15d16;s19;s20s22;d17s26;d20;t1;d26s29;d27;s24s29s32;s25;s18s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s34;/rC:-.8675,.4975,0;3.856,3.8873,0;3.6239,-4.1815,0;4.5272,3.1461,0;2.8772,3.6823,0;2.6452,-3.9764,0;4.2953,-3.4403,0;-1.9487,-2.7141,0;4.2166,2.1901,0;2.5665,2.7263,0;.0005,2.0054,0;1.7355,2.0054,0;2.3346,-3.0204,0;3.9847,-2.4843,0;.0005,3.0106,0;1.7355,3.0106,0;-.9696,-2.5031,0;-2.4488,-1.8482,0;;1.736,0,0;.868,1.5079,0;3.2346,1.9753,0;.868,.5079,0;3.0028,-2.2695,0;.868,3.5183,0;0,-1.0058,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,4.5183,0;-1.784,-1.1006,0;4.0105,4.3628,0;3.7784,-4.657,0;5.0162,3.2507,0;2.5432,4.0543,0;2.3111,-4.3484,0;4.7842,-3.545,0;-2.1513,-3.1712,0;4.5522,1.8195,0;2.0771,2.6238,0;-.4321,1.7548,0;2.1681,1.7548,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4332,3.2593,0;2.1692,3.2593,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;.435,4.7683,0;

Duplicates CHEMBL5189295

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.sdf

Formula	C₂₉H₁₈N₄OS
MW	470.55
InChIKey	NLIDNBJWZRUZCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	7.06028
PSA	102.97
MR	139.788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.99466
PM7_Total_Energy_ev	-5018.34775
PM7_Electronic_Energy_ev	-46584.17381
PM7_Dipole_Debye	2.68718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	443.07
PM7_COSMO_Volue_cubic_ang	545.98
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.408103375527426
OPENEYE_Name	4-(4-hydroxyphenyl)-1,3-diphenyl-6-(2-thienyl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILES	C(#N)c1c(c2c(nn(c2nc1c3cccs3)c4ccccc4)c5ccccc5)c6ccc(cc6)O
Canonical_SMILES	N#Cc1c(nc2c(c1c1ccc(cc1)O)c(nn2c1ccccc1)c1ccccc1)c1cccs1
InChI	1/C29H18N4OS/c30-18-23-25(19-13-15-22(34)16-14-19)26-27(20-8-3-1-4-9-20)32-33(21-10-5-2-6-11-21)29(26)31-28(23)24-12-7-17-35-24/h1-17,34H
InChI_3D	1S/C29H18N4OS/c30-18-23-25(19-13-15-22(34)16-14-19)26-27(20-8-3-1-4-9-20)32-33(21-10-5-2-6-11-21)29(26)31-28(23)24-12-7-17-35-24/h1-17,34H
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,13,14,17,11,12,15,16,18,1,21,22,24,25,19,28,23,20,27,26,29,30,31,32,33,34,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;;;s6;d7;d11;s12;s8;d8;s1;;s11d12;d9s10;d19s20s21;d13s14;s15d16;s19;s20s22;d17s26;d20;t1;d26s29;d27;s24s29s32;s25;s18s28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s34;/rC:-.8675,.4975,0;3.856,3.8873,0;3.6239,-4.1815,0;4.5272,3.1461,0;2.8772,3.6823,0;2.6452,-3.9764,0;4.2953,-3.4403,0;-1.9487,-2.7141,0;4.2166,2.1901,0;2.5665,2.7263,0;.0005,2.0054,0;1.7355,2.0054,0;2.3346,-3.0204,0;3.9847,-2.4843,0;.0005,3.0106,0;1.7355,3.0106,0;-.9696,-2.5031,0;-2.4488,-1.8482,0;;1.736,0,0;.868,1.5079,0;3.2346,1.9753,0;.868,.5079,0;3.0028,-2.2695,0;.868,3.5183,0;0,-1.0058,0;2.6938,.311,0;-.8653,-1.507,0;1.736,-1.0071,0;-1.735,.995,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;.868,4.5183,0;-1.784,-1.1006,0;4.0105,4.3628,0;3.7784,-4.657,0;5.0162,3.2507,0;2.5432,4.0543,0;2.3111,-4.3484,0;4.7842,-3.545,0;-2.1513,-3.1712,0;4.5522,1.8195,0;2.0771,2.6238,0;-.4321,1.7548,0;2.1681,1.7548,0;1.8452,-2.9178,0;4.3204,-2.1137,0;-.4332,3.2593,0;2.1692,3.2593,0;-.5975,-2.8371,0;-2.9462,-1.7976,0;.435,4.7683,0;
Duplicates	CHEMBL5189295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189295.sdf