CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198423_p0 (2541346)

Formula C₂₆H₃₄N₆O

MW 446.59

InChIKey HQZKTVUTROSHLA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.9818

PSA 68.1

MR 135.112

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.73758

PM7_Total_Energy_ev -5061.38197

PM7_Electronic_Energy_ev -45268.3116

PM7_Dipole_Debye 9.40814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 487.8

PM7_COSMO_Volue_cubic_ang 559.31

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.613248757520272

OPENEYE_Name 6-(2-methylindazol-5-yl)-~{N}-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine

SMILES c1cc2c(cc1c3ccc(nn3)NCC4CC45CCN(CC5)CC6CCOCC6)cn(n2)C

Canonical_SMILES Cn1nc2c(c1)cc(cc2)c1ccc(nn1)NC[C@@H]1CC21CCN(CC2)CC1CCOCC1

InChI 1/C26H34N6O/c1-31-18-21-14-20(2-3-24(21)30-31)23-4-5-25(29-28-23)27-16-22-15-26(22)8-10-32(11-9-26)17-19-6-12-33-13-7-19/h2-5,14,18-19,22H,6-13,15-17H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H34N6O/c1-31-18-21-14-20(2-3-24(21)30-31)23-4-5-25(29-28-23)27-16-22-15-26(22)8-10-32(11-9-26)17-19-6-12-33-13-7-19/h2-5,14,18-19,22H,6-13,15-17H2,1H3,(H,27,29)/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,14,15,12,13,17,18,19,20,5,16,26,25,6,21,8,7,22,10,9,11,23,32,28,29,27,30,31,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5d6;s1d5;s2s7;s3s8;s4;;;;;;s12;s13;s14;s15;s14s15;s16;s12s13s16s22;;s21;s22;d9;d10;d11s28;s6s24s27;s17s18s25;s11s26;s19s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s32;/rC:0,1.0058,0;.868,1.5137,0;-1.735,.0026,0;-2.6004,-.4985,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;-2.6047,-1.4985,0;-2.8901,-6.0402,0;-4.6038,-6.3275,0;-2.5385,-11.2529,0;-4.0358,-10.3764,0;-4.4713,-4.9178,0;-2.7238,-7.032,0;-4.4375,-7.3193,0;-3.0463,-12.1204,0;-4.5436,-11.2438,0;-3.0358,-10.3853,0;-3.48,-4.746,0;-3.8268,-5.6903,0;4.2858,.5023,0;-3.3275,-8.6598,0;-3.475,-2.996,0;2.6938,1.3168,0;-.861,-1.5062,0;-1.735,-2.0023,0;3.2858,.5022,0;-3.4943,-7.6738,0;-3.4721,-1.996,0;-4.0515,-12.1203,0;-.4337,1.2545,0;.868,2.0137,0;-1.735,.5026,0;-3.033,-.2478,0;.8677,-.9979,0;2.8483,-.7881,0;-2.7991,-5.5486,0;-2.3901,-6.0444,0;-5.0752,-6.4942,0;-4.8493,-5.892,0;-2.1541,-10.9331,0;-2.1571,-11.5763,0;-4.5044,-10.2021,0;-3.945,-9.8847,0;-4.905,-5.1666,0;-4.641,-4.4475,0;-2.2528,-6.8642,0;-2.476,-7.4663,0;-4.5291,-7.8108,0;-4.9375,-7.3147,0;-2.5772,-12.2933,0;-3.1342,-12.6126,0;-4.9298,-11.5614,0;-4.924,-10.9194,0;-2.565,-10.2167,0;-2.9879,-4.8342,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.8205,-8.7432,0;-2.8345,-8.5765,0;-3.975,-2.9945,0;-2.975,-2.9974,0;-3.9044,-1.7447,0;

Duplicates CHEMBL5198423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.sdf

Formula	C₂₆H₃₄N₆O
MW	446.59
InChIKey	HQZKTVUTROSHLA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.9818
PSA	68.1
MR	135.112
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.73758
PM7_Total_Energy_ev	-5061.38197
PM7_Electronic_Energy_ev	-45268.3116
PM7_Dipole_Debye	9.40814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	487.8
PM7_COSMO_Volue_cubic_ang	559.31
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.613248757520272
OPENEYE_Name	6-(2-methylindazol-5-yl)-~{N}-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
SMILES	c1cc2c(cc1c3ccc(nn3)NCC4CC45CCN(CC5)CC6CCOCC6)cn(n2)C
Canonical_SMILES	Cn1nc2c(c1)cc(cc2)c1ccc(nn1)NC[C@@H]1CC21CCN(CC2)CC1CCOCC1
InChI	1/C26H34N6O/c1-31-18-21-14-20(2-3-24(21)30-31)23-4-5-25(29-28-23)27-16-22-15-26(22)8-10-32(11-9-26)17-19-6-12-33-13-7-19/h2-5,14,18-19,22H,6-13,15-17H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H34N6O/c1-31-18-21-14-20(2-3-24(21)30-31)23-4-5-25(29-28-23)27-16-22-15-26(22)8-10-32(11-9-26)17-19-6-12-33-13-7-19/h2-5,14,18-19,22H,6-13,15-17H2,1H3,(H,27,29)/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,14,15,12,13,17,18,19,20,5,16,26,25,6,21,8,7,22,10,9,11,23,32,28,29,27,30,31,33/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5d6;s1d5;s2s7;s3s8;s4;;;;;;s12;s13;s14;s15;s14s15;s16;s12s13s16s22;;s21;s22;d9;d10;d11s28;s6s24s27;s17s18s25;s11s26;s19s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s26;s26;s32;/rC:0,1.0058,0;.868,1.5137,0;-1.735,.0026,0;-2.6004,-.4985,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;-2.6047,-1.4985,0;-2.8901,-6.0402,0;-4.6038,-6.3275,0;-2.5385,-11.2529,0;-4.0358,-10.3764,0;-4.4713,-4.9178,0;-2.7238,-7.032,0;-4.4375,-7.3193,0;-3.0463,-12.1204,0;-4.5436,-11.2438,0;-3.0358,-10.3853,0;-3.48,-4.746,0;-3.8268,-5.6903,0;4.2858,.5023,0;-3.3275,-8.6598,0;-3.475,-2.996,0;2.6938,1.3168,0;-.861,-1.5062,0;-1.735,-2.0023,0;3.2858,.5022,0;-3.4943,-7.6738,0;-3.4721,-1.996,0;-4.0515,-12.1203,0;-.4337,1.2545,0;.868,2.0137,0;-1.735,.5026,0;-3.033,-.2478,0;.8677,-.9979,0;2.8483,-.7881,0;-2.7991,-5.5486,0;-2.3901,-6.0444,0;-5.0752,-6.4942,0;-4.8493,-5.892,0;-2.1541,-10.9331,0;-2.1571,-11.5763,0;-4.5044,-10.2021,0;-3.945,-9.8847,0;-4.905,-5.1666,0;-4.641,-4.4475,0;-2.2528,-6.8642,0;-2.476,-7.4663,0;-4.5291,-7.8108,0;-4.9375,-7.3147,0;-2.5772,-12.2933,0;-3.1342,-12.6126,0;-4.9298,-11.5614,0;-4.924,-10.9194,0;-2.565,-10.2167,0;-2.9879,-4.8342,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-3.8205,-8.7432,0;-2.8345,-8.5765,0;-3.975,-2.9945,0;-2.975,-2.9974,0;-3.9044,-1.7447,0;
Duplicates	CHEMBL5198423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p0.sdf