CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189893_p7 (2532032)

Formula C₂₆H₃₆N₅O₂

MW 450.6

InChIKey ZIJBOKSMUUIGCK-PAEUTJGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.3407

PSA 80.58

MR 135.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.2816

PM7_Total_Energy_ev -5193.48541

PM7_Electronic_Energy_ev -47124.3415

PM7_Dipole_Debye 22.96614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 493.79

PM7_COSMO_Volue_cubic_ang 571.1

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -6.911

PM7_Electronigativity_ev 6.911

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 7.274127474870546

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

SMILES c1cc(ccc1c2ccc(nn2)NCC3CC34CC[NH+](CC4)CC5CCOCC5)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)c1ccc(nn1)NC[C@@H]1C[C@@]21CC[N@H+](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)/p+1/fC26H36N5O2/h27-28,31H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;2.8852,-.4982,0;2.0112,0,0;9.3855,-8.6339,0;-1.3377,-1.1283,0;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;-4.6858,-2.2637,0;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;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;2.7168,-.969,0;9.8536,-8.4583,0;8.9173,-8.8095,0;9.5611,-9.102,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.6944,-.2996,0;4.5262,-1.2854,0;7.7301,-7.9198,0;5.9153,-.5759,0;-.3831,.3213,0;

Duplicates CHEMBL5189893_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.sdf

Formula	C₂₆H₃₆N₅O₂
MW	450.6
InChIKey	ZIJBOKSMUUIGCK-PAEUTJGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.3407
PSA	80.58
MR	135.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.2816
PM7_Total_Energy_ev	-5193.48541
PM7_Electronic_Energy_ev	-47124.3415
PM7_Dipole_Debye	22.96614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	493.79
PM7_COSMO_Volue_cubic_ang	571.1
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-6.911
PM7_Electronigativity_ev	6.911
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	7.274127474870546
OPENEYE_Name	~{N}-[4-[6-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azoniaspiro[2.5]octan-2-yl]methylamino]pyridazin-3-yl]phenyl]acetamide
SMILES	c1cc(ccc1c2ccc(nn2)NCC3CC34CC[NH+](CC4)CC5CCOCC5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)c1ccc(nn1)NC[C@@H]1C[C@@]21CC[N@H+](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)/p+1/fC26H36N5O2/h27-28,31H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.1699,-3.1258,0;-3.176,-1.3908,0;2.8796,.5079,0;.5056,-.866,0;.5056,.8716,0;-4.175,-3.1294,0;-4.1812,-1.3944,0;-2.6754,-2.2566,0;2.8852,-.4982,0;2.0112,0,0;9.3855,-8.6339,0;-1.3377,-1.1283,0;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;-4.6858,-2.2637,0;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;-2.6991,-3.2943,0;-3.2545,-3.6186,0;-3.264,-.8987,0;-2.7064,-1.2191,0;2.706,.9768,0;3.3715,.5975,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.0855,-3.6213,0;-4.6436,-3.3039,0;-4.6509,-1.2232,0;-4.0951,-.9018,0;-2.2909,-2.5763,0;2.7168,-.969,0;9.8536,-8.4583,0;8.9173,-8.8095,0;9.5611,-9.102,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;4.6944,-.2996,0;4.5262,-1.2854,0;7.7301,-7.9198,0;5.9153,-.5759,0;-.3831,.3213,0;
Duplicates	CHEMBL5189893_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189893_p7.sdf