CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198423_p7 (2541347)

Formula C₂₆H₃₅N₆O

MW 447.6

InChIKey HQZKTVUTROSHLA-DVPDEDBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.196

PSA 69.3

MR 136.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.0967

PM7_Total_Energy_ev -5068.80481

PM7_Electronic_Energy_ev -46700.8136

PM7_Dipole_Debye 22.25127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 485.6

PM7_COSMO_Volue_cubic_ang 562.91

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -6.7565

PM7_Electronigativity_ev 6.7565

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 7.258752146605183

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

SMILES c1cc2c(cc1c3ccc(nn3)NCC4CC45CC[NH+](CC5)CC6CCOCC6)cn(n2)C

Canonical_SMILES Cn1nc2c(c1)cc(cc2)c1ccc(nn1)NC[C@@H]1C[C@@]21CC[N@H+](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)/p+1/fC26H35N6O/h27,32H/q+1

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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.1127,-10.2832,0;-1.5974,-10.5761,0;-4.4713,-4.9178,0;-2.7238,-7.032,0;-4.4375,-7.3193,0;.2824,-11.274,0;-1.4277,-11.5669,0;-.8264,-9.9393,0;-3.48,-4.746,0;-3.8268,-5.6903,0;4.2858,.5023,0;-2.1603,-8.8065,0;-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;-.487,-11.9208,0;-.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;.201,-9.791,0;.6127,-10.2851,0;-2.0683,-10.7443,0;-1.8445,-10.1414,0;-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;.7527,-11.1043,0;.5319,-11.7072,0;-1.5189,-12.0585,0;-1.9277,-11.5634,0;-.5747,-9.5072,0;-2.9879,-4.8342,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.484,-9.1877,0;-1.8367,-8.4254,0;-3.975,-2.9945,0;-2.975,-2.9974,0;-3.9044,-1.7447,0;-3.7478,-8.1048,0;

Duplicates CHEMBL5198423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.sdf

Formula	C₂₆H₃₅N₆O
MW	447.6
InChIKey	HQZKTVUTROSHLA-DVPDEDBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.196
PSA	69.3
MR	136.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.0967
PM7_Total_Energy_ev	-5068.80481
PM7_Electronic_Energy_ev	-46700.8136
PM7_Dipole_Debye	22.25127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	485.6
PM7_COSMO_Volue_cubic_ang	562.91
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-6.7565
PM7_Electronigativity_ev	6.7565
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	7.258752146605183
OPENEYE_Name	6-(2-methylindazol-5-yl)-~{N}-[[(2~{R})-6-(tetrahydropyran-4-ylmethyl)-6-azoniaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
SMILES	c1cc2c(cc1c3ccc(nn3)NCC4CC45CC[NH+](CC5)CC6CCOCC6)cn(n2)C
Canonical_SMILES	Cn1nc2c(c1)cc(cc2)c1ccc(nn1)NC[C@@H]1C[C@@]21CC[N@H+](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)/p+1/fC26H35N6O/h27,32H/q+1
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)/p+1/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.1127,-10.2832,0;-1.5974,-10.5761,0;-4.4713,-4.9178,0;-2.7238,-7.032,0;-4.4375,-7.3193,0;.2824,-11.274,0;-1.4277,-11.5669,0;-.8264,-9.9393,0;-3.48,-4.746,0;-3.8268,-5.6903,0;4.2858,.5023,0;-2.1603,-8.8065,0;-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;-.487,-11.9208,0;-.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;.201,-9.791,0;.6127,-10.2851,0;-2.0683,-10.7443,0;-1.8445,-10.1414,0;-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;.7527,-11.1043,0;.5319,-11.7072,0;-1.5189,-12.0585,0;-1.9277,-11.5634,0;-.5747,-9.5072,0;-2.9879,-4.8342,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-2.484,-9.1877,0;-1.8367,-8.4254,0;-3.975,-2.9945,0;-2.975,-2.9974,0;-3.9044,-1.7447,0;-3.7478,-8.1048,0;
Duplicates	CHEMBL5198423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198423_p7.sdf