CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195631 (2538366)

Formula C₁₉H₁₇N₅

MW 315.38

InChIKey NITRYQLITNTCTJ-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 3.96

logP 3.7154

PSA 55.63

MR 95.8137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.45961

PM7_Total_Energy_ev -3491.26504

PM7_Electronic_Energy_ev -26393.3184

PM7_Dipole_Debye 5.92327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 345.36

PM7_COSMO_Volue_cubic_ang 381.13

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.531752070263488

OPENEYE_Name ~{N}-benzyl-1-methyl-3-phenyl-pyrazolo[3,4-d]pyridazin-7-amine

SMILES c1ccc(cc1)c2c3cnnc(c3n(n2)C)NCc4ccccc4

Canonical_SMILES Cn1nc(c2c1c(nnc2)NCc1ccccc1)c1ccccc1

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

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

AuxInfo 1/1/N:18,2,1,5,6,3,4,9,10,7,8,19,11,14,13,12,16,15,17,24,20,22,21,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s12;s12s13;d15;;s14;s11;d16;s17d20;s15s18s21;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s24;/rC:3.6242,3.174,0;-2.6068,-4.5069,0;4.2954,2.4328,0;2.6454,2.969,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;3.9848,1.4768,0;2.3347,2.013,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;.868,.5079,0;1.736,0,0;3.0029,1.262,0;-.8652,-3.5027,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.0028,-2.2695,0;.0011,-3.0032,0;;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;3.7787,3.6495,0;-3.04,-4.7567,0;4.7844,2.5374,0;2.3114,3.3411,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;.868,1.0079,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;

Duplicates CHEMBL5195631

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.sdf

Formula	C₁₉H₁₇N₅
MW	315.38
InChIKey	NITRYQLITNTCTJ-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	3.96
logP	3.7154
PSA	55.63
MR	95.8137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.45961
PM7_Total_Energy_ev	-3491.26504
PM7_Electronic_Energy_ev	-26393.3184
PM7_Dipole_Debye	5.92327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	345.36
PM7_COSMO_Volue_cubic_ang	381.13
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.531752070263488
OPENEYE_Name	~{N}-benzyl-1-methyl-3-phenyl-pyrazolo[3,4-d]pyridazin-7-amine
SMILES	c1ccc(cc1)c2c3cnnc(c3n(n2)C)NCc4ccccc4
Canonical_SMILES	Cn1nc(c2c1c(nnc2)NCc1ccccc1)c1ccccc1
InChI	1/C19H17N5/c1-24-18-16(17(23-24)15-10-6-3-7-11-15)13-21-22-19(18)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H17N5/c1-24-18-16(17(23-24)15-10-6-3-7-11-15)13-21-22-19(18)20-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,20,22)
AuxInfo	1/1/N:18,2,1,5,6,3,4,9,10,7,8,19,11,14,13,12,16,15,17,24,20,22,21,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s12;s12s13;d15;;s14;s11;d16;s17d20;s15s18s21;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s24;/rC:3.6242,3.174,0;-2.6068,-4.5069,0;4.2954,2.4328,0;2.6454,2.969,0;-1.7425,-5.01,0;-2.6091,-3.5069,0;3.9848,1.4768,0;2.3347,2.013,0;-.8717,-4.5078,0;-1.7383,-3.0048,0;.868,.5079,0;1.736,0,0;3.0029,1.262,0;-.8652,-3.5027,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;3.0028,-2.2695,0;.0011,-3.0032,0;;3.2858,-.5036,0;0,-1.0058,0;2.6938,-1.3184,0;.8674,-2.5037,0;3.7787,3.6495,0;-3.04,-4.7567,0;4.7844,2.5374,0;2.3114,3.3411,0;-1.7435,-5.51,0;-3.0424,-3.2573,0;4.3204,1.1062,0;1.8453,1.9105,0;-.4395,-4.7594,0;-1.7395,-2.5048,0;.868,1.0079,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5195631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195631.sdf