CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186261_m2 (2528100)

Formula C₄₈H₈₂N₂O₂

MW 719.19

InChIKey QHOCJXFWAIOQLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 134

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 135

Rotat_Bonds 33

Unbranched_Chain 10

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 2

XLogP3 0

XLogP 15.47

logP 12.7826

PSA 18.46

MR 232.419

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.28947

PM7_Total_Energy_ev -7952.54917

PM7_Electronic_Energy_ev -109954.05134

PM7_Dipole_Debye 25.46336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.396

PM7_LUMO_Energy_ev -5.018

PM7_COSMO_Area_square_ang 779.64

PM7_COSMO_Volue_cubic_ang 1124.6

PM7_Electron_Affinity_ev 5.018

PM7_Ionization_Energy_ev 12.396

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -8.707

PM7_Electronigativity_ev 8.707

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 10.2753929249119

OPENEYE_Name 3-[2-allyl-4-[5-allyl-2-[3-[decyl(dimethyl)ammonio]propoxy]phenyl]phenoxy]propyl-decyl-dimethyl-ammonium

SMILES c1cc(c(cc1c2cc(ccc2OCCC[N+](C)(C)CCCCCCCCCC)CC=C)CC=C)OCCC[N+](C)(C)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC[N+](CCCOc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCCC[N+](CCCCCCCCCC)(C)C)(C)C

InChI 1/C48H82N2O2/c1-9-13-15-17-19-21-23-25-35-49(5,6)37-27-39-51-47-34-32-44(42-45(47)30-12-4)46-41-43(29-11-3)31-33-48(46)52-40-28-38-50(7,8)36-26-24-22-20-18-16-14-10-2/h11-12,31-34,41-42H,3-4,9-10,13-30,35-40H2,1-2,5-8H3/q+2

InChI_3D 1S/C48H82N2O2/c1-9-13-15-17-19-21-23-25-35-49(5,6)37-27-39-51-47-34-32-44(42-45(47)30-12-4)46-41-43(29-11-3)31-33-48(46)52-40-28-38-50(7,8)36-26-24-22-20-18-16-14-10-2/h11-12,31-34,41-42H,3-4,9-10,13-30,35-40H2,1-2,5-8H3/q+2

AuxInfo 1/0/N:18,17,13,14,21,22,19,20,26,25,15,16,28,27,30,29,32,31,34,33,36,35,38,37,40,39,42,41,23,24,2,1,4,3,44,43,46,45,48,47,6,5,9,7,10,8,12,11,50,49,52,51/E:(5,6)(7,8)/CRV:49+1,50+1/rA:134nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;;s39;s40;s41;s42;s41;s42;s19s20s43s45;s21s22s44s46;s11s47;s12s48;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;-12.3951,-2.5699,0;-1.5359,14.4207,0;-6.0622,-3.5153,0;-4.6951,-3.8773,0;4.3301,6.2604,0;3.9641,4.8944,0;1.7396,-2.9975,0;1.735,2.0001,0;-11.5306,-2.0674,0;-1.0359,13.5546,0;-10.666,-1.5648,0;-.5359,12.6886,0;-9.8015,-1.0622,0;-.0359,11.8226,0;-8.9369,-.5597,0;.4641,10.9566,0;-8.0724,-.0571,0;.9641,10.0905,0;-7.2079,.4454,0;1.4641,9.2245,0;-6.7053,-.4191,0;1.9641,8.3585,0;-6.2027,-1.2837,0;2.4641,7.4925,0;-3.4685,-2.0077,0;1.7321,4.7604,0;-5.7002,-2.1482,0;2.9641,6.6264,0;-4.3331,-2.5102,0;2.5981,5.2604,0;-2.604,-1.5051,0;.866,4.2604,0;-5.1976,-3.0128,0;3.4641,5.7604,0;-1.7395,-1.0026,0;0,3.7604,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;-12.1439,-3.0022,0;-12.6464,-2.1376,0;-12.8274,-2.8212,0;-1.9689,14.1707,0;-1.1029,14.6707,0;-1.7859,14.8537,0;-6.3135,-3.0831,0;-5.8109,-3.9476,0;-6.4945,-3.7666,0;-5.1274,-4.1286,0;-4.2628,-3.626,0;-4.4438,-4.3096,0;4.0801,6.6934,0;4.5801,5.8274,0;4.7631,6.5104,0;3.5311,4.6444,0;4.2141,4.4614,0;4.3971,5.1444,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-11.2793,-2.4996,0;-11.7819,-1.6351,0;-.6029,13.8046,0;-1.4689,13.3046,0;-10.4148,-1.9971,0;-10.9173,-1.1325,0;-.1029,12.9386,0;-.9689,12.4386,0;-9.5502,-1.4945,0;-10.0528,-.63,0;.3971,12.0726,0;-.4689,11.5726,0;-8.6857,-.992,0;-9.1882,-.1274,0;.8971,11.2066,0;.0311,10.7066,0;-7.8211,-.4894,0;-8.3237,.3751,0;1.3971,10.3405,0;.5311,9.8405,0;-7.4591,.8777,0;-6.7756,.6967,0;1.8971,9.4745,0;1.0311,8.9745,0;-7.1376,-.6704,0;-6.273,-.1679,0;2.3971,8.6085,0;1.5311,8.1085,0;-6.635,-1.535,0;-5.7705,-1.0324,0;2.8971,7.7425,0;2.0311,7.2425,0;-3.2173,-2.4399,0;-3.7198,-1.5754,0;1.4821,5.1934,0;1.9821,4.3274,0;-6.1325,-2.3995,0;-5.2679,-1.897,0;3.3971,6.8764,0;2.5311,6.3764,0;-4.5844,-2.0779,0;-4.0818,-2.9425,0;2.3481,5.6934,0;2.8481,4.8274,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;.616,4.6934,0;1.116,3.8274,0;

Duplicates CHEMBL5186261_m2;CHEMBL5222097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.sdf

Formula	C₄₈H₈₂N₂O₂
MW	719.19
InChIKey	QHOCJXFWAIOQLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	134
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	135
Rotat_Bonds	33
Unbranched_Chain	10
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	2
XLogP3	0
XLogP	15.47
logP	12.7826
PSA	18.46
MR	232.419
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.28947
PM7_Total_Energy_ev	-7952.54917
PM7_Electronic_Energy_ev	-109954.05134
PM7_Dipole_Debye	25.46336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.396
PM7_LUMO_Energy_ev	-5.018
PM7_COSMO_Area_square_ang	779.64
PM7_COSMO_Volue_cubic_ang	1124.6
PM7_Electron_Affinity_ev	5.018
PM7_Ionization_Energy_ev	12.396
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-8.707
PM7_Electronigativity_ev	8.707
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	10.2753929249119
OPENEYE_Name	3-[2-allyl-4-[5-allyl-2-[3-[decyl(dimethyl)ammonio]propoxy]phenyl]phenoxy]propyl-decyl-dimethyl-ammonium
SMILES	c1cc(c(cc1c2cc(ccc2OCCC[N+](C)(C)CCCCCCCCCC)CC=C)CC=C)OCCC[N+](C)(C)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC[N+](CCCOc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCCC[N+](CCCCCCCCCC)(C)C)(C)C
InChI	1/C48H82N2O2/c1-9-13-15-17-19-21-23-25-35-49(5,6)37-27-39-51-47-34-32-44(42-45(47)30-12-4)46-41-43(29-11-3)31-33-48(46)52-40-28-38-50(7,8)36-26-24-22-20-18-16-14-10-2/h11-12,31-34,41-42H,3-4,9-10,13-30,35-40H2,1-2,5-8H3/q+2
InChI_3D	1S/C48H82N2O2/c1-9-13-15-17-19-21-23-25-35-49(5,6)37-27-39-51-47-34-32-44(42-45(47)30-12-4)46-41-43(29-11-3)31-33-48(46)52-40-28-38-50(7,8)36-26-24-22-20-18-16-14-10-2/h11-12,31-34,41-42H,3-4,9-10,13-30,35-40H2,1-2,5-8H3/q+2
AuxInfo	1/0/N:18,17,13,14,21,22,19,20,26,25,15,16,28,27,30,29,32,31,34,33,36,35,38,37,40,39,42,41,23,24,2,1,4,3,44,43,46,45,48,47,6,5,9,7,10,8,12,11,50,49,52,51/E:(5,6)(7,8)/CRV:49+1,50+1/rA:134nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;;s39;s40;s41;s42;s41;s42;s19s20s43s45;s21s22s44s46;s11s47;s12s48;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;/rC:-.8675,.4975,0;.0089,-3.0051,0;-.8675,1.5027,0;-.8631,-2.5051,0;.8675,.4975,0;.872,-1.5,0;;0,-1,0;.8721,-2.5001,0;.8675,1.5027,0;-.872,-1.5,0;0,2.0104,0;2.61,-4.4949,0;3.467,1.995,0;2.6071,-3.4949,0;2.6025,2.4976,0;-12.3951,-2.5699,0;-1.5359,14.4207,0;-6.0622,-3.5153,0;-4.6951,-3.8773,0;4.3301,6.2604,0;3.9641,4.8944,0;1.7396,-2.9975,0;1.735,2.0001,0;-11.5306,-2.0674,0;-1.0359,13.5546,0;-10.666,-1.5648,0;-.5359,12.6886,0;-9.8015,-1.0622,0;-.0359,11.8226,0;-8.9369,-.5597,0;.4641,10.9566,0;-8.0724,-.0571,0;.9641,10.0905,0;-7.2079,.4454,0;1.4641,9.2245,0;-6.7053,-.4191,0;1.9641,8.3585,0;-6.2027,-1.2837,0;2.4641,7.4925,0;-3.4685,-2.0077,0;1.7321,4.7604,0;-5.7002,-2.1482,0;2.9641,6.6264,0;-4.3331,-2.5102,0;2.5981,5.2604,0;-2.604,-1.5051,0;.866,4.2604,0;-5.1976,-3.0128,0;3.4641,5.7604,0;-1.7395,-1.0026,0;0,3.7604,0;-1.3001,.2469,0;.0111,-3.5051,0;-1.3012,1.7514,0;-1.2946,-2.7577,0;1.3001,.2469,0;1.3046,-1.2494,0;3.0438,-4.7437,0;2.1777,-4.7462,0;3.9008,2.2438,0;3.4656,1.495,0;3.0393,-3.2437,0;2.604,2.9976,0;-12.1439,-3.0022,0;-12.6464,-2.1376,0;-12.8274,-2.8212,0;-1.9689,14.1707,0;-1.1029,14.6707,0;-1.7859,14.8537,0;-6.3135,-3.0831,0;-5.8109,-3.9476,0;-6.4945,-3.7666,0;-5.1274,-4.1286,0;-4.2628,-3.626,0;-4.4438,-4.3096,0;4.0801,6.6934,0;4.5801,5.8274,0;4.7631,6.5104,0;3.5311,4.6444,0;4.2141,4.4614,0;4.3971,5.1444,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-11.2793,-2.4996,0;-11.7819,-1.6351,0;-.6029,13.8046,0;-1.4689,13.3046,0;-10.4148,-1.9971,0;-10.9173,-1.1325,0;-.1029,12.9386,0;-.9689,12.4386,0;-9.5502,-1.4945,0;-10.0528,-.63,0;.3971,12.0726,0;-.4689,11.5726,0;-8.6857,-.992,0;-9.1882,-.1274,0;.8971,11.2066,0;.0311,10.7066,0;-7.8211,-.4894,0;-8.3237,.3751,0;1.3971,10.3405,0;.5311,9.8405,0;-7.4591,.8777,0;-6.7756,.6967,0;1.8971,9.4745,0;1.0311,8.9745,0;-7.1376,-.6704,0;-6.273,-.1679,0;2.3971,8.6085,0;1.5311,8.1085,0;-6.635,-1.535,0;-5.7705,-1.0324,0;2.8971,7.7425,0;2.0311,7.2425,0;-3.2173,-2.4399,0;-3.7198,-1.5754,0;1.4821,5.1934,0;1.9821,4.3274,0;-6.1325,-2.3995,0;-5.2679,-1.897,0;3.3971,6.8764,0;2.5311,6.3764,0;-4.5844,-2.0779,0;-4.0818,-2.9425,0;2.3481,5.6934,0;2.8481,4.8274,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;.616,4.6934,0;1.116,3.8274,0;
Duplicates	CHEMBL5186261_m2;CHEMBL5222097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186261_m2.sdf