CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189893_p0 (2532031)

Formula C₂₆H₃₅N₅O₂

MW 449.6

InChIKey ZIJBOKSMUUIGCK-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.1265

PSA 79.38

MR 134.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.39397

PM7_Total_Energy_ev -5186.08687

PM7_Electronic_Energy_ev -45641.0187

PM7_Dipole_Debye 9.78241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 496.14

PM7_COSMO_Volue_cubic_ang 567.21

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.6082169757398703

OPENEYE_Name ~{N}-[4-[6-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide

SMILES c1cc(ccc1c2ccc(nn2)NCC3CC34CCN(CC4)CC5CCOCC5)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)c1ccc(nn1)NC[C@@H]1CC21CCN(CC2)CC1CCOCC1

InChI 1/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/f/h27-28H

InChI_3D 1S/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,14,15,12,13,17,18,19,20,16,26,25,11,21,7,22,8,9,10,23,31,30,27,28,29,32,33/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;s6;;;;;;;s12;s13;s14;s15;s14s15;s16;s12s13s16s22;s11;s21;s22;d9;d10s27;s17s18s25;s8s11;s10s26;d11;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;s30;s31;/rC:7.9774,-4.8762,0;6.3529,-5.4855,0;8.3304,-5.8173,0;6.706,-6.4267,0;7.2799,-3.0043,0;6.9288,-2.068,0;6.9904,-4.715,0;7.6965,-6.5974,0;6.6392,-3.7788,0;5.9433,-1.8985,0;9.0342,-7.6976,0;1.5112,-.866,0;1.5112,.8716,0;-3.6879,-.3508,0;-2.5758,.9809,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.4595,.2935,0;-3.3474,1.6252,0;-2.75,-.0039,0;2.8852,-.4982,0;2.0112,0,0;9.3855,-8.6339,0;-1,-.0014,0;4.6103,-.7925,0;5.6473,-3.6168,0;5.3025,-2.6729,0;;8.0478,-7.5336,0;5.596,-.9607,0;9.6695,-6.9253,0;-4.2931,1.2848,0;8.2944,-4.4895,0;5.8598,-5.4028,0;8.8239,-5.8978,0;6.3872,-6.8119,0;7.773,-3.0871,0;7.2475,-1.6828,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-3.436,-.7828,0;-4.0699,-.6735,0;-2.3264,1.4143,0;-2.1059,.8101,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.7076,-.1406,0;-4.9304,.4615,0;-3.5967,2.0586,0;-2.9645,1.9467,0;-2.6615,-.496,0;2.7168,-.969,0;9.8536,-8.4583,0;8.9173,-8.8095,0;9.5611,-9.102,0;-1.0007,.4986,0;-.9993,-.5014,0;4.6944,-.2996,0;4.5262,-1.2854,0;7.7301,-7.9198,0;5.9153,-.5759,0;

Duplicates CHEMBL5189893_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.sdf

Formula	C₂₆H₃₅N₅O₂
MW	449.6
InChIKey	ZIJBOKSMUUIGCK-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.1265
PSA	79.38
MR	134.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.39397
PM7_Total_Energy_ev	-5186.08687
PM7_Electronic_Energy_ev	-45641.0187
PM7_Dipole_Debye	9.78241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	496.14
PM7_COSMO_Volue_cubic_ang	567.21
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.6082169757398703
OPENEYE_Name	~{N}-[4-[6-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
SMILES	c1cc(ccc1c2ccc(nn2)NCC3CC34CCN(CC4)CC5CCOCC5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)c1ccc(nn1)NC[C@@H]1CC21CCN(CC2)CC1CCOCC1
InChI	1/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/f/h27-28H
InChI_3D	1S/C26H35N5O2/c1-19(32)28-23-4-2-21(3-5-23)24-6-7-25(30-29-24)27-17-22-16-26(22)10-12-31(13-11-26)18-20-8-14-33-15-9-20/h2-7,20,22H,8-18H2,1H3,(H,27,30)(H,28,32)/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,14,15,12,13,17,18,19,20,16,26,25,11,21,7,22,8,9,10,23,31,30,27,28,29,32,33/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;s6;;;;;;;s12;s13;s14;s15;s14s15;s16;s12s13s16s22;s11;s21;s22;d9;d10s27;s17s18s25;s8s11;s10s26;d11;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;s30;s31;/rC:7.9774,-4.8762,0;6.3529,-5.4855,0;8.3304,-5.8173,0;6.706,-6.4267,0;7.2799,-3.0043,0;6.9288,-2.068,0;6.9904,-4.715,0;7.6965,-6.5974,0;6.6392,-3.7788,0;5.9433,-1.8985,0;9.0342,-7.6976,0;1.5112,-.866,0;1.5112,.8716,0;-3.6879,-.3508,0;-2.5758,.9809,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.4595,.2935,0;-3.3474,1.6252,0;-2.75,-.0039,0;2.8852,-.4982,0;2.0112,0,0;9.3855,-8.6339,0;-1,-.0014,0;4.6103,-.7925,0;5.6473,-3.6168,0;5.3025,-2.6729,0;;8.0478,-7.5336,0;5.596,-.9607,0;9.6695,-6.9253,0;-4.2931,1.2848,0;8.2944,-4.4895,0;5.8598,-5.4028,0;8.8239,-5.8978,0;6.3872,-6.8119,0;7.773,-3.0871,0;7.2475,-1.6828,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;-3.436,-.7828,0;-4.0699,-.6735,0;-2.3264,1.4143,0;-2.1059,.8101,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.7076,-.1406,0;-4.9304,.4615,0;-3.5967,2.0586,0;-2.9645,1.9467,0;-2.6615,-.496,0;2.7168,-.969,0;9.8536,-8.4583,0;8.9173,-8.8095,0;9.5611,-9.102,0;-1.0007,.4986,0;-.9993,-.5014,0;4.6944,-.2996,0;4.5262,-1.2854,0;7.7301,-7.9198,0;5.9153,-.5759,0;
Duplicates	CHEMBL5189893_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p0.sdf