CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197567 (2540443)

Formula C₁₉H₁₇N₅

MW 315.38

InChIKey DZYBKMYRXKUZSF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.7154

PSA 55.63

MR 95.8137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.91736

PM7_Total_Energy_ev -3490.68752

PM7_Electronic_Energy_ev -26193.85798

PM7_Dipole_Debye 7.62663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 348.61

PM7_COSMO_Volue_cubic_ang 384.92

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.5178011444458814

OPENEYE_Name ~{N}-benzyl-2-methyl-3-phenyl-pyrazolo[3,4-d]pyridazin-7-amine

SMILES c1ccc(cc1)c2c3cnnc(c3nn2C)NCc4ccccc4

Canonical_SMILES Cn1nc2c(c1c1ccccc1)cnnc2NCc1ccccc1

InChI 1/C19H17N5/c1-24-18(15-10-6-3-7-11-15)16-13-21-22-19(17(16)23-24)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H17N5/c1-24-18(15-10-6-3-7-11-15)16-13-21-22-19(17(16)23-24)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)

AuxInfo 1/1/N:18,2,1,5,6,3,4,9,10,7,8,19,11,14,13,12,15,16,17,24,20,22,21,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;s12;d12s13;s15;;s14;d11;d15;d17s20;s16s18s21;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s24;/rC:3.6242,3.174,0;4.3394,-4.5109,0;4.2954,2.4328,0;2.6454,2.969,0;3.4745,-5.0129,0;4.3429,-3.5108,0;3.9848,1.4768,0;2.3347,2.013,0;2.6043,-4.5098,0;3.4726,-3.0077,0;.868,.5079,0;1.736,0,0;3.0029,1.262,0;2.5989,-3.5047,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;4.2858,-.5035,0;1.7332,-3.0042,0;;2.6938,-1.3184,0;0,-1.0058,0;3.2858,-.5036,0;.8674,-2.5037,0;3.7787,3.6495,0;4.7723,-4.7611,0;4.7844,2.5374,0;2.3114,3.3411,0;3.475,-5.5129,0;4.7764,-3.2617,0;4.3204,1.1062,0;1.8453,1.9105,0;2.1719,-4.7608,0;3.4744,-2.5077,0;.868,1.0079,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;

Duplicates CHEMBL5197567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.sdf

Formula	C₁₉H₁₇N₅
MW	315.38
InChIKey	DZYBKMYRXKUZSF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.7154
PSA	55.63
MR	95.8137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.91736
PM7_Total_Energy_ev	-3490.68752
PM7_Electronic_Energy_ev	-26193.85798
PM7_Dipole_Debye	7.62663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	348.61
PM7_COSMO_Volue_cubic_ang	384.92
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.5178011444458814
OPENEYE_Name	~{N}-benzyl-2-methyl-3-phenyl-pyrazolo[3,4-d]pyridazin-7-amine
SMILES	c1ccc(cc1)c2c3cnnc(c3nn2C)NCc4ccccc4
Canonical_SMILES	Cn1nc2c(c1c1ccccc1)cnnc2NCc1ccccc1
InChI	1/C19H17N5/c1-24-18(15-10-6-3-7-11-15)16-13-21-22-19(17(16)23-24)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H17N5/c1-24-18(15-10-6-3-7-11-15)16-13-21-22-19(17(16)23-24)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)
AuxInfo	1/1/N:18,2,1,5,6,3,4,9,10,7,8,19,11,14,13,12,15,16,17,24,20,22,21,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;s12;d12s13;s15;;s14;d11;d15;d17s20;s16s18s21;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s24;/rC:3.6242,3.174,0;4.3394,-4.5109,0;4.2954,2.4328,0;2.6454,2.969,0;3.4745,-5.0129,0;4.3429,-3.5108,0;3.9848,1.4768,0;2.3347,2.013,0;2.6043,-4.5098,0;3.4726,-3.0077,0;.868,.5079,0;1.736,0,0;3.0029,1.262,0;2.5989,-3.5047,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;4.2858,-.5035,0;1.7332,-3.0042,0;;2.6938,-1.3184,0;0,-1.0058,0;3.2858,-.5036,0;.8674,-2.5037,0;3.7787,3.6495,0;4.7723,-4.7611,0;4.7844,2.5374,0;2.3114,3.3411,0;3.475,-5.5129,0;4.7764,-3.2617,0;4.3204,1.1062,0;1.8453,1.9105,0;2.1719,-4.7608,0;3.4744,-2.5077,0;.868,1.0079,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.4829,-3.4371,0;1.9834,-2.5713,0;.4343,-2.7535,0;
Duplicates	CHEMBL5197567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197567.sdf