CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194431_m2 (2537039)

Formula C₃₂H₄₄N₄

MW 484.73

InChIKey HICPNMPIICOVEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 15

Unbranched_Chain 6

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 8.98

logP 8.379

PSA 19.72

MR 154.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.65952

PM7_Total_Energy_ev -5255.34577

PM7_Electronic_Energy_ev -52833.13933

PM7_Dipole_Debye 3.72494

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.448

PM7_LUMO_Energy_ev -5.955

PM7_COSMO_Area_square_ang 575.16

PM7_COSMO_Volue_cubic_ang 680.73

PM7_Electron_Affinity_ev 5.955

PM7_Ionization_Energy_ev 14.448

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -10.2015

PM7_Electronigativity_ev 10.2015

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 12.25369154009184

OPENEYE_Name 1-hexyl-3-[4-[2-[4-(3-hexylimidazol-3-ium-1-yl)phenyl]ethyl]phenyl]imidazol-1-ium

SMILES c1cc(ccc1CCc2ccc(cc2)n3cc[n+](c3)CCCCCC)n4cc[n+](c4)CCCCCC

Canonical_SMILES CCCCCCn1ccn(c1)c1ccc(cc1)CCc1ccc(cc1)n1ccn(c1)CCCCCC

InChI 1/C32H44N4/c1-3-5-7-9-21-33-23-25-35(27-33)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)36-26-24-34(28-36)22-10-8-6-4-2/h13-20,23-28H,3-12,21-22H2,1-2H3/q+2

InChI_3D 1S/C32H44N4/c1-3-5-7-9-21-33-23-25-35(27-33)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)36-26-24-34(28-36)22-10-8-6-4-2/h13-20,23-28H,3-12,21-22H2,1-2H3

AuxInfo 1/0/N:19,20,23,24,25,26,27,28,29,30,21,22,1,2,3,4,5,6,7,8,31,32,11,12,9,10,13,14,15,16,17,18,35,36,33,34/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)(31,32)(33,34)(35,36)/CRV:33+1,34+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;;;s1d2;s3d4;s5d6;s7d8;;;s15;s16s21;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s9s13s17;s10s14s18;s11d13s31;s12d14s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:1.7737,-2.5438,0;3.1785,-1.5256,0;4.1182,-5.7785,0;5.523,-4.7603,0;1.1838,-1.7299,0;2.5886,-.7117,0;4.7081,-6.5924,0;6.1129,-5.5742,0;;5.9837,-8.2557,0;-.3065,.9519,0;6.793,-8.8432,0;1.3131,.9519,0;7.297,-7.304,0;2.7681,-2.4375,0;4.5287,-4.8666,0;1.5883,-.8097,0;5.7085,-6.4944,0;.4915,7.5426,0;13.3048,-10.1358,0;3.3549,-3.2472,0;3.9418,-4.0569,0;.4931,6.5426,0;12.3549,-9.8231,0;.4946,5.5426,0;11.405,-9.5105,0;.4961,4.5426,0;10.4551,-9.1979,0;.4976,3.5426,0;9.5053,-8.8852,0;.4992,2.5426,0;8.5554,-8.5726,0;1.0014,0,0;6.2953,-7.304,0;.5007,1.5426,0;7.6055,-8.2599,0;1.5705,-3.0006,0;3.6759,-1.4746,0;3.6208,-5.8294,0;5.7263,-4.3034,0;.6866,-1.783,0;2.7939,-.2557,0;4.5029,-7.0483,0;6.6101,-5.521,0;-.2944,-.4041,0;5.508,-8.4098,0;-.7821,1.1062,0;6.7916,-9.3432,0;1.7888,1.1058,0;7.5913,-6.8998,0;.9915,7.5434,0;-.0085,7.5418,0;.4908,8.0426,0;13.1484,-10.6107,0;13.4611,-9.6608,0;13.7797,-10.2921,0;2.9501,-3.5406,0;3.7598,-2.9537,0;4.3466,-3.7634,0;3.537,-4.3503,0;-.0069,6.5418,0;.9931,6.5434,0;12.5112,-9.3482,0;12.1986,-10.2981,0;-.0054,5.5418,0;.9946,5.5434,0;11.5613,-9.0356,0;11.2487,-9.9854,0;.9961,4.5434,0;-.0039,4.5418,0;10.6115,-8.7229,0;10.2988,-9.6728,0;.9976,3.5434,0;-.0024,3.5418,0;9.6616,-8.4103,0;9.349,-9.3601,0;.9992,2.5434,0;-.0008,2.5418,0;8.7117,-8.0976,0;8.3991,-9.0475,0;

Duplicates CHEMBL5194431_m2;CHEMBL5222317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.sdf

Formula	C₃₂H₄₄N₄
MW	484.73
InChIKey	HICPNMPIICOVEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	15
Unbranched_Chain	6
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	8.98
logP	8.379
PSA	19.72
MR	154.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.65952
PM7_Total_Energy_ev	-5255.34577
PM7_Electronic_Energy_ev	-52833.13933
PM7_Dipole_Debye	3.72494
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.448
PM7_LUMO_Energy_ev	-5.955
PM7_COSMO_Area_square_ang	575.16
PM7_COSMO_Volue_cubic_ang	680.73
PM7_Electron_Affinity_ev	5.955
PM7_Ionization_Energy_ev	14.448
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-10.2015
PM7_Electronigativity_ev	10.2015
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	12.25369154009184
OPENEYE_Name	1-hexyl-3-[4-[2-[4-(3-hexylimidazol-3-ium-1-yl)phenyl]ethyl]phenyl]imidazol-1-ium
SMILES	c1cc(ccc1CCc2ccc(cc2)n3cc[n+](c3)CCCCCC)n4cc[n+](c4)CCCCCC
Canonical_SMILES	CCCCCCn1ccn(c1)c1ccc(cc1)CCc1ccc(cc1)n1ccn(c1)CCCCCC
InChI	1/C32H44N4/c1-3-5-7-9-21-33-23-25-35(27-33)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)36-26-24-34(28-36)22-10-8-6-4-2/h13-20,23-28H,3-12,21-22H2,1-2H3/q+2
InChI_3D	1S/C32H44N4/c1-3-5-7-9-21-33-23-25-35(27-33)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)36-26-24-34(28-36)22-10-8-6-4-2/h13-20,23-28H,3-12,21-22H2,1-2H3
AuxInfo	1/0/N:19,20,23,24,25,26,27,28,29,30,21,22,1,2,3,4,5,6,7,8,31,32,11,12,9,10,13,14,15,16,17,18,35,36,33,34/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)(31,32)(33,34)(35,36)/CRV:33+1,34+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;d10;;;s1d2;s3d4;s5d6;s7d8;;;s15;s16s21;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s9s13s17;s10s14s18;s11d13s31;s12d14s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;/rC:1.7737,-2.5438,0;3.1785,-1.5256,0;4.1182,-5.7785,0;5.523,-4.7603,0;1.1838,-1.7299,0;2.5886,-.7117,0;4.7081,-6.5924,0;6.1129,-5.5742,0;;5.9837,-8.2557,0;-.3065,.9519,0;6.793,-8.8432,0;1.3131,.9519,0;7.297,-7.304,0;2.7681,-2.4375,0;4.5287,-4.8666,0;1.5883,-.8097,0;5.7085,-6.4944,0;.4915,7.5426,0;13.3048,-10.1358,0;3.3549,-3.2472,0;3.9418,-4.0569,0;.4931,6.5426,0;12.3549,-9.8231,0;.4946,5.5426,0;11.405,-9.5105,0;.4961,4.5426,0;10.4551,-9.1979,0;.4976,3.5426,0;9.5053,-8.8852,0;.4992,2.5426,0;8.5554,-8.5726,0;1.0014,0,0;6.2953,-7.304,0;.5007,1.5426,0;7.6055,-8.2599,0;1.5705,-3.0006,0;3.6759,-1.4746,0;3.6208,-5.8294,0;5.7263,-4.3034,0;.6866,-1.783,0;2.7939,-.2557,0;4.5029,-7.0483,0;6.6101,-5.521,0;-.2944,-.4041,0;5.508,-8.4098,0;-.7821,1.1062,0;6.7916,-9.3432,0;1.7888,1.1058,0;7.5913,-6.8998,0;.9915,7.5434,0;-.0085,7.5418,0;.4908,8.0426,0;13.1484,-10.6107,0;13.4611,-9.6608,0;13.7797,-10.2921,0;2.9501,-3.5406,0;3.7598,-2.9537,0;4.3466,-3.7634,0;3.537,-4.3503,0;-.0069,6.5418,0;.9931,6.5434,0;12.5112,-9.3482,0;12.1986,-10.2981,0;-.0054,5.5418,0;.9946,5.5434,0;11.5613,-9.0356,0;11.2487,-9.9854,0;.9961,4.5434,0;-.0039,4.5418,0;10.6115,-8.7229,0;10.2988,-9.6728,0;.9976,3.5434,0;-.0024,3.5418,0;9.6616,-8.4103,0;9.349,-9.3601,0;.9992,2.5434,0;-.0008,2.5418,0;8.7117,-8.0976,0;8.3991,-9.0475,0;
Duplicates	CHEMBL5194431_m2;CHEMBL5222317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194431_m2.sdf