CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191159_m2 (2533451)

Formula C₂₆H₄₈N₄

MW 416.69

InChIKey QUOCKWCLLVHCRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.17

logP 7.6562

PSA 19.72

MR 133.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.60298

PM7_Total_Energy_ev -4572.93809

PM7_Electronic_Energy_ev -48623.85106

PM7_Dipole_Debye 15.25111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.163

PM7_LUMO_Energy_ev -6.402

PM7_COSMO_Area_square_ang 458.62

PM7_COSMO_Volue_cubic_ang 650.74

PM7_Electron_Affinity_ev 6.402

PM7_Ionization_Energy_ev 15.163

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -10.7825

PM7_Electronigativity_ev 10.7825

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 13.270437878096107

OPENEYE_Name 1-octyl-3-[4-(3-octylimidazol-3-ium-1-yl)butyl]imidazol-1-ium

SMILES c1c[n+](cn1CCCCn2cc[n+](c2)CCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCn1ccn(c1)CCCCn1ccn(c1)CCCCCCCC

InChI 1/C26H48N4/c1-3-5-7-9-11-13-17-27-21-23-29(25-27)19-15-16-20-30-24-22-28(26-30)18-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3/q+2

InChI_3D 1S/C26H48N4/c1-3-5-7-9-11-13-17-27-21-23-29(25-27)19-15-16-20-30-24-22-28(26-30)18-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,21,22,19,20,25,26,23,24,3,4,1,2,5,6,29,30,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:27+1,28+1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s19;s17;s18;s19;s20;s21;s22;s1s5s23;s2s6s24;s3d5s25;s4d6s26;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;4.9371,-4.0484,0;-.3065,.9519,0;5.2436,-5.0003,0;1.3131,.9519,0;3.624,-5.0003,0;5.4961,4.5502,0;4.4486,-13.591,0;4.4961,4.5487,0;4.4471,-12.591,0;3.4961,4.5472,0;4.4456,-11.591,0;2.4961,4.5457,0;4.444,-10.591,0;1.4961,4.5441,0;4.4425,-9.591,0;.4961,4.5426,0;4.441,-8.591,0;2.1751,-1.6194,0;2.762,-2.4291,0;.4976,3.5426,0;4.4395,-7.591,0;1.5883,-.8097,0;3.3488,-3.2388,0;.4992,2.5426,0;4.4379,-6.591,0;1.0014,0,0;3.9357,-4.0484,0;.5007,1.5426,0;4.4364,-5.591,0;-.2944,-.4041,0;5.2315,-3.6443,0;-.7821,1.1062,0;5.7192,-5.1547,0;1.7888,1.1058,0;3.1483,-5.1542,0;5.4969,4.0502,0;5.4953,5.0502,0;5.9961,4.551,0;3.9486,-13.5918,0;4.9486,-13.5903,0;4.4494,-14.091,0;4.4953,5.0487,0;4.4969,4.0487,0;4.9471,-12.5903,0;3.9471,-12.5918,0;3.4953,5.0472,0;3.4969,4.0472,0;4.9456,-11.5903,0;3.9456,-11.5918,0;2.4953,5.0457,0;2.4969,4.0457,0;4.944,-10.5903,0;3.944,-10.5918,0;1.4969,4.0441,0;1.4953,5.0441,0;4.9425,-9.5903,0;3.9425,-9.5918,0;-.0039,4.5418,0;.4953,5.0426,0;3.941,-8.5918,0;4.941,-8.5903,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;.9976,3.5434,0;-.0024,3.5418,0;3.9395,-7.5918,0;4.9395,-7.5903,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.9992,2.5434,0;-.0008,2.5418,0;3.9379,-6.5918,0;4.9379,-6.5903,0;

Duplicates CHEMBL5191159_m2;CHEMBL5222138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.sdf

Formula	C₂₆H₄₈N₄
MW	416.69
InChIKey	QUOCKWCLLVHCRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.17
logP	7.6562
PSA	19.72
MR	133.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.60298
PM7_Total_Energy_ev	-4572.93809
PM7_Electronic_Energy_ev	-48623.85106
PM7_Dipole_Debye	15.25111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.163
PM7_LUMO_Energy_ev	-6.402
PM7_COSMO_Area_square_ang	458.62
PM7_COSMO_Volue_cubic_ang	650.74
PM7_Electron_Affinity_ev	6.402
PM7_Ionization_Energy_ev	15.163
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-10.7825
PM7_Electronigativity_ev	10.7825
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	13.270437878096107
OPENEYE_Name	1-octyl-3-[4-(3-octylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILES	c1c[n+](cn1CCCCn2cc[n+](c2)CCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCn1ccn(c1)CCCCn1ccn(c1)CCCCCCCC
InChI	1/C26H48N4/c1-3-5-7-9-11-13-17-27-21-23-29(25-27)19-15-16-20-30-24-22-28(26-30)18-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3/q+2
InChI_3D	1S/C26H48N4/c1-3-5-7-9-11-13-17-27-21-23-29(25-27)19-15-16-20-30-24-22-28(26-30)18-14-12-10-8-6-4-2/h21-26H,3-20H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,21,22,19,20,25,26,23,24,3,4,1,2,5,6,29,30,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:27+1,28+1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;;s19;s17;s18;s19;s20;s21;s22;s1s5s23;s2s6s24;s3d5s25;s4d6s26;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;4.9371,-4.0484,0;-.3065,.9519,0;5.2436,-5.0003,0;1.3131,.9519,0;3.624,-5.0003,0;5.4961,4.5502,0;4.4486,-13.591,0;4.4961,4.5487,0;4.4471,-12.591,0;3.4961,4.5472,0;4.4456,-11.591,0;2.4961,4.5457,0;4.444,-10.591,0;1.4961,4.5441,0;4.4425,-9.591,0;.4961,4.5426,0;4.441,-8.591,0;2.1751,-1.6194,0;2.762,-2.4291,0;.4976,3.5426,0;4.4395,-7.591,0;1.5883,-.8097,0;3.3488,-3.2388,0;.4992,2.5426,0;4.4379,-6.591,0;1.0014,0,0;3.9357,-4.0484,0;.5007,1.5426,0;4.4364,-5.591,0;-.2944,-.4041,0;5.2315,-3.6443,0;-.7821,1.1062,0;5.7192,-5.1547,0;1.7888,1.1058,0;3.1483,-5.1542,0;5.4969,4.0502,0;5.4953,5.0502,0;5.9961,4.551,0;3.9486,-13.5918,0;4.9486,-13.5903,0;4.4494,-14.091,0;4.4953,5.0487,0;4.4969,4.0487,0;4.9471,-12.5903,0;3.9471,-12.5918,0;3.4953,5.0472,0;3.4969,4.0472,0;4.9456,-11.5903,0;3.9456,-11.5918,0;2.4953,5.0457,0;2.4969,4.0457,0;4.944,-10.5903,0;3.944,-10.5918,0;1.4969,4.0441,0;1.4953,5.0441,0;4.9425,-9.5903,0;3.9425,-9.5918,0;-.0039,4.5418,0;.4953,5.0426,0;3.941,-8.5918,0;4.941,-8.5903,0;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;.9976,3.5434,0;-.0024,3.5418,0;3.9395,-7.5918,0;4.9395,-7.5903,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.7537,-2.9453,0;2.944,-3.5322,0;.9992,2.5434,0;-.0008,2.5418,0;3.9379,-6.5918,0;4.9379,-6.5903,0;
Duplicates	CHEMBL5191159_m2;CHEMBL5222138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191159_m2.sdf