CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196404_p7 (2539197)

Formula C₂₆H₃₂N₃O

MW 402.56

InChIKey VWLAWQZTAUCRPM-KDPYJNMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.8568

PSA 51.62

MR 128.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.78695

PM7_Total_Energy_ev -4472.5977

PM7_Electronic_Energy_ev -40344.82446

PM7_Dipole_Debye 32.25458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 448.69

PM7_COSMO_Volue_cubic_ang 514.45

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -7.18

PM7_Electronigativity_ev 7.18

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 7.536900584795322

OPENEYE_Name 2,3-bis(4-ethylphenyl)-5-(piperidin-1-ium-4-ylmethoxy)pyrazine

SMILES c1cc(ccc1c2c(nc(cn2)OCC3CC[NH2+]CC3)c4ccc(cc4)CC)CC

Canonical_SMILES CCc1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(cc1)CC

InChI 1/C26H31N3O/c1-3-19-5-9-22(10-6-19)25-26(23-11-7-20(4-2)8-12-23)29-24(17-28-25)30-18-21-13-15-27-16-14-21/h5-12,17,21,27H,3-4,13-16,18H2,1-2H3/p+1/fC26H32N3O/h27H/q+1

InChI_3D 1S/C26H31N3O/c1-3-19-5-9-22(10-6-19)25-26(23-11-7-20(4-2)8-12-23)29-24(17-28-25)30-18-21-13-15-27-16-14-21/h5-12,17,21,27H,3-4,13-16,18H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,24,25,5,6,7,8,1,2,3,4,17,18,19,20,9,26,12,13,21,10,11,16,14,15,29,27,28,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s12s22;s13s23;s21;s9d14;d15s16;s19s20;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.3812,1.3707,0;-1.5181,2.8757,0;-2.6005,-.5037,0;-1.7309,-2.005,0;-3.2532,1.8708,0;-2.39,3.3758,0;1.7348,0,0;-.8653,-.5012,0;-1.5181,1.8757,0;-2.605,-1.5088,0;-3.262,2.8759,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;-4.3357,-2.5112,0;-4.997,3.8709,0;-3.4703,-2.01,0;-4.1295,3.3734,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-1.7306,.5001,0;-.4273,-1.75,0;-2.379,.8707,0;-1.0854,3.1264,0;-3.0331,-.253,0;-1.7287,-2.505,0;-3.6847,1.6183,0;-2.39,3.8758,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;-4.5863,-2.0785,0;-4.0851,-2.9439,0;-4.7683,-2.7618,0;-5.2457,3.4371,0;-4.7482,4.3046,0;-5.4307,4.1196,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-4.3782,2.9396,0;-3.8807,3.8071,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;

Duplicates CHEMBL5196404_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.sdf

Formula	C₂₆H₃₂N₃O
MW	402.56
InChIKey	VWLAWQZTAUCRPM-KDPYJNMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.8568
PSA	51.62
MR	128.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.78695
PM7_Total_Energy_ev	-4472.5977
PM7_Electronic_Energy_ev	-40344.82446
PM7_Dipole_Debye	32.25458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	448.69
PM7_COSMO_Volue_cubic_ang	514.45
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-7.18
PM7_Electronigativity_ev	7.18
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	7.536900584795322
OPENEYE_Name	2,3-bis(4-ethylphenyl)-5-(piperidin-1-ium-4-ylmethoxy)pyrazine
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CC[NH2+]CC3)c4ccc(cc4)CC)CC
Canonical_SMILES	CCc1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(cc1)CC
InChI	1/C26H31N3O/c1-3-19-5-9-22(10-6-19)25-26(23-11-7-20(4-2)8-12-23)29-24(17-28-25)30-18-21-13-15-27-16-14-21/h5-12,17,21,27H,3-4,13-16,18H2,1-2H3/p+1/fC26H32N3O/h27H/q+1
InChI_3D	1S/C26H31N3O/c1-3-19-5-9-22(10-6-19)25-26(23-11-7-20(4-2)8-12-23)29-24(17-28-25)30-18-21-13-15-27-16-14-21/h5-12,17,21,27H,3-4,13-16,18H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,24,25,5,6,7,8,1,2,3,4,17,18,19,20,9,26,12,13,21,10,11,16,14,15,29,27,28,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s12s22;s13s23;s21;s9d14;d15s16;s19s20;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-1.7306,.0001,0;-.861,-1.5012,0;-2.3812,1.3707,0;-1.5181,2.8757,0;-2.6005,-.5037,0;-1.7309,-2.005,0;-3.2532,1.8708,0;-2.39,3.3758,0;1.7348,0,0;-.8653,-.5012,0;-1.5181,1.8757,0;-2.605,-1.5088,0;-3.262,2.8759,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;-4.3357,-2.5112,0;-4.997,3.8709,0;-3.4703,-2.01,0;-4.1295,3.3734,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-1.7306,.5001,0;-.4273,-1.75,0;-2.379,.8707,0;-1.0854,3.1264,0;-3.0331,-.253,0;-1.7287,-2.505,0;-3.6847,1.6183,0;-2.39,3.8758,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;-4.5863,-2.0785,0;-4.0851,-2.9439,0;-4.7683,-2.7618,0;-5.2457,3.4371,0;-4.7482,4.3046,0;-5.4307,4.1196,0;-3.7209,-1.5773,0;-3.2197,-2.4427,0;-4.3782,2.9396,0;-3.8807,3.8071,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;
Duplicates	CHEMBL5196404_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196404_p7.sdf