CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187237 (2529133)

Formula C₁₇H₁₂N₆O₂

MW 332.32

InChIKey UQMVANVETJQCDL-DCYBUDGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.7011

PSA 105.3

MR 90.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.69027

PM7_Total_Energy_ev -3954.88839

PM7_Electronic_Energy_ev -29084.08699

PM7_Dipole_Debye 7.74845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 326.48

PM7_COSMO_Volue_cubic_ang 367.39

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.5835652492668624

OPENEYE_Name 2-[[3-(4-pyridyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2ccc3nnc(n3n2)c4ccncc4

Canonical_SMILES OC(=O)c1ccccc1Nc1ccc2n(n1)c(nn2)c1ccncc1

InChI 1/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)/f/h19,24H

InChI_3D 1S/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,15,14,5,6,7,8,9,10,11,16,13,12,17,18,23,20,19,21,22,24,25/E:(7,8)(9,10)(24,25)/F:1,2,3,4,15,14,5,6,7,8,9,10,11,16,13,12,17,18,23,20,19,21,22,25,24/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;s13;d14;s15;s10;s7d8;d12;d13s19;d16;s12s13s21;s11s16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s23;s25;/rC:-.8611,-4.5174,0;.0057,-4.0187,0;-1.7293,-4.0211,0;.0043,-3.0135,0;3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.0028,-2.2695,0;-1.7307,-3.0159,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.5989,-2.5197,0;3.6239,-4.1815,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.4627,-3.0235,0;-2.6033,-1.5197,0;-.8604,-5.0174,0;.4387,-4.2687,0;-2.1616,-4.2724,0;.4377,-2.7642,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;2.3063,-4.3372,0;.868,1.0079,0;-.4337,.2487,0;-1.2987,-1.2576,0;-3.0374,-1.2716,0;

Duplicates CHEMBL5187237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.sdf

Formula	C₁₇H₁₂N₆O₂
MW	332.32
InChIKey	UQMVANVETJQCDL-DCYBUDGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.7011
PSA	105.3
MR	90.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.69027
PM7_Total_Energy_ev	-3954.88839
PM7_Electronic_Energy_ev	-29084.08699
PM7_Dipole_Debye	7.74845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	326.48
PM7_COSMO_Volue_cubic_ang	367.39
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.5835652492668624
OPENEYE_Name	2-[[3-(4-pyridyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2ccc3nnc(n3n2)c4ccncc4
Canonical_SMILES	OC(=O)c1ccccc1Nc1ccc2n(n1)c(nn2)c1ccncc1
InChI	1/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)/f/h19,24H
InChI_3D	1S/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,15,14,5,6,7,8,9,10,11,16,13,12,17,18,23,20,19,21,22,24,25/E:(7,8)(9,10)(24,25)/F:1,2,3,4,15,14,5,6,7,8,9,10,11,16,13,12,17,18,23,20,19,21,22,25,24/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;s13;d14;s15;s10;s7d8;d12;d13s19;d16;s12s13s21;s11s16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s23;s25;/rC:-.8611,-4.5174,0;.0057,-4.0187,0;-1.7293,-4.0211,0;.0043,-3.0135,0;3.9815,-2.4746,0;2.3314,-3.0107,0;4.2921,-3.4306,0;2.642,-3.9667,0;3.0028,-2.2695,0;-1.7307,-3.0159,0;-.8639,-2.507,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.5989,-2.5197,0;3.6239,-4.1815,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;-3.4627,-3.0235,0;-2.6033,-1.5197,0;-.8604,-5.0174,0;.4387,-4.2687,0;-2.1616,-4.2724,0;.4377,-2.7642,0;4.3156,-2.1026,0;1.8425,-2.906,0;4.7815,-3.5332,0;2.3063,-4.3372,0;.868,1.0079,0;-.4337,.2487,0;-1.2987,-1.2576,0;-3.0374,-1.2716,0;
Duplicates	CHEMBL5187237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187237.sdf