CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192881 (2535328)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey OUBRPDNJVSLJRP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.6859

PSA 83.54

MR 97.6794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.44736

PM7_Total_Energy_ev -3882.96919

PM7_Electronic_Energy_ev -30122.40235

PM7_Dipole_Debye 4.34534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 334.56

PM7_COSMO_Volue_cubic_ang 387.51

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 3.010505294117647

OPENEYE_Name 2-(3,4-dimethylphenyl)-3-phenyl-5,6-dihydropyrazolo[3,4-d]pyridazine-4,7-dione

SMILES c1ccc(cc1)c2c3c(c(=O)[nH][nH]c3=O)nn2c4ccc(c(c4)C)C

Canonical_SMILES Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(=O)[nH][nH]c2=O

InChI 1/C19H16N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15-16(22-23)19(25)21-20-18(15)24/h3-10H,1-2H3,(H,20,24)(H,21,25)/f/h20-21H

InChI_3D 1S/C19H16N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15-16(22-23)19(25)21-20-18(15)24/h3-10H,1-2H3,(H,20,24)(H,21,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,23,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16;s17s22;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;/rC:3.856,3.8873,0;4.5272,3.1461,0;2.8772,3.6823,0;4.2166,2.1901,0;2.5665,2.7263,0;5.7987,-1.371,0;4.7936,-1.371,0;4.7934,.364,0;3.2346,1.9753,0;1.736,0,0;6.2962,-.5034,0;5.7986,.364,0;4.2858,-.5035,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;6.2999,1.2294,0;2.6938,-1.3184,0;3.2858,-.5036,0;;0,-1.0058,0;.868,1.5079,0;.8674,-2.5037,0;4.0105,4.3628,0;5.0162,3.2507,0;2.5432,4.0543,0;4.5522,1.8195,0;2.0771,2.6238,0;6.0494,-1.8036,0;4.5449,-1.8048,0;4.5447,.7977,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;6.7325,.9788,0;5.8672,1.48,0;6.5505,1.662,0;-.4337,.2487,0;-.4327,-1.2564,0;

Duplicates CHEMBL5192881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	OUBRPDNJVSLJRP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.6859
PSA	83.54
MR	97.6794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.44736
PM7_Total_Energy_ev	-3882.96919
PM7_Electronic_Energy_ev	-30122.40235
PM7_Dipole_Debye	4.34534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	334.56
PM7_COSMO_Volue_cubic_ang	387.51
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	3.010505294117647
OPENEYE_Name	2-(3,4-dimethylphenyl)-3-phenyl-5,6-dihydropyrazolo[3,4-d]pyridazine-4,7-dione
SMILES	c1ccc(cc1)c2c3c(c(=O)[nH][nH]c3=O)nn2c4ccc(c(c4)C)C
Canonical_SMILES	Cc1ccc(cc1C)n1nc2c(c1c1ccccc1)c(=O)[nH][nH]c2=O
InChI	1/C19H16N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15-16(22-23)19(25)21-20-18(15)24/h3-10H,1-2H3,(H,20,24)(H,21,25)/f/h20-21H
InChI_3D	1S/C19H16N4O2/c1-11-8-9-14(10-12(11)2)23-17(13-6-4-3-5-7-13)15-16(22-23)19(25)21-20-18(15)24/h3-10H,1-2H3,(H,20,24)(H,21,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,11,12,9,13,10,15,14,16,17,22,23,20,21,24,25/E:(4,5)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;;s6;s8d11;s7d8;s9d10;s10;s10;s15;s11;s12;d15;s13s14s20;s16;s17s22;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s22;s23;/rC:3.856,3.8873,0;4.5272,3.1461,0;2.8772,3.6823,0;4.2166,2.1901,0;2.5665,2.7263,0;5.7987,-1.371,0;4.7936,-1.371,0;4.7934,.364,0;3.2346,1.9753,0;1.736,0,0;6.2962,-.5034,0;5.7986,.364,0;4.2858,-.5035,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;7.2962,-.5034,0;6.2999,1.2294,0;2.6938,-1.3184,0;3.2858,-.5036,0;;0,-1.0058,0;.868,1.5079,0;.8674,-2.5037,0;4.0105,4.3628,0;5.0162,3.2507,0;2.5432,4.0543,0;4.5522,1.8195,0;2.0771,2.6238,0;6.0494,-1.8036,0;4.5449,-1.8048,0;4.5447,.7977,0;7.2962,-.0034,0;7.2962,-1.0034,0;7.7962,-.5033,0;6.7325,.9788,0;5.8672,1.48,0;6.5505,1.662,0;-.4337,.2487,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5192881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192881.sdf