CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186215_p7 (2528047)

Formula C₂₄H₂₈N₃O₃

MW 406.5

InChIKey QYPZKRHMEFQHRI-NOPYWACPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.7492

PSA 70.08

MR 121.98

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.91717

PM7_Total_Energy_ev -4762.30385

PM7_Electronic_Energy_ev -40739.60015

PM7_Dipole_Debye 31.50648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 438.31

PM7_COSMO_Volue_cubic_ang 497.63

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 6.525

PM7_Global_Hardness_ev 3.2625

PM7_Global_Softness_ev 0.3065134099616858

PM7_Chemical_Potential_ev -7.0235

PM7_Electronigativity_ev 7.0235

PM7_Back_Donation_Energy_ev -0.815625

PM7_Electrophilicity_ev 7.5600846360153255

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

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

Canonical_SMILES COc1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(cc1)OC

InChI 1/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3/p+1/fC24H28N3O3/h25H/q+1

InChI_3D 1S/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,17,18,19,20,9,24,21,10,11,12,13,16,14,15,27,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s21;s9d14;d15s16;s19s20;s12s22;s13s23;s16s24;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;s27;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;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;-4.1179,-3.3859,0;-4.3435,2.4978,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;2.6023,1.5026,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;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;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;

Duplicates CHEMBL5186215_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.sdf

Formula	C₂₄H₂₈N₃O₃
MW	406.5
InChIKey	QYPZKRHMEFQHRI-NOPYWACPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.7492
PSA	70.08
MR	121.98
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.91717
PM7_Total_Energy_ev	-4762.30385
PM7_Electronic_Energy_ev	-40739.60015
PM7_Dipole_Debye	31.50648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	438.31
PM7_COSMO_Volue_cubic_ang	497.63
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	6.525
PM7_Global_Hardness_ev	3.2625
PM7_Global_Softness_ev	0.3065134099616858
PM7_Chemical_Potential_ev	-7.0235
PM7_Electronigativity_ev	7.0235
PM7_Back_Donation_Energy_ev	-0.815625
PM7_Electrophilicity_ev	7.5600846360153255
OPENEYE_Name	2,3-bis(4-methoxyphenyl)-5-(piperidin-1-ium-4-ylmethoxy)pyrazine
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CC[NH2+]CC3)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(cc1)OC
InChI	1/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3/p+1/fC24H28N3O3/h25H/q+1
InChI_3D	1S/C24H27N3O3/c1-28-20-7-3-18(4-8-20)23-24(19-5-9-21(29-2)10-6-19)27-22(15-26-23)30-16-17-11-13-25-14-12-17/h3-10,15,17,25H,11-14,16H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,17,18,19,20,9,24,21,10,11,12,13,16,14,15,27,25,26,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;;;s21;s9d14;d15s16;s19s20;s12s22;s13s23;s16s24;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;s27;s27;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;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;-4.1179,-3.3859,0;-4.3435,2.4978,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;2.6023,1.5026,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;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;-4.6179,-3.3866,0;-3.6179,-3.3852,0;-4.1173,-3.8859,0;-4.0922,2.0655,0;-4.5947,2.93,0;-4.7758,2.2465,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;
Duplicates	CHEMBL5186215_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186215_p7.sdf