CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194878_m2 (2537528)

Formula C₄₄H₇₄N₂O₂

MW 663.08

InChIKey LUQOAYKVWIONJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 123

Rotat_Bonds 29

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 2

XLogP3 0

XLogP 13.5

logP 11.2222

PSA 18.46

MR 213.191

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.66842

PM7_Total_Energy_ev -7352.69848

PM7_Electronic_Energy_ev -95931.18672

PM7_Dipole_Debye 6.22489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.469

PM7_LUMO_Energy_ev -5.304

PM7_COSMO_Area_square_ang 726.82

PM7_COSMO_Volue_cubic_ang 1001.21

PM7_Electron_Affinity_ev 5.304

PM7_Ionization_Energy_ev 12.469

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -8.8865

PM7_Electronigativity_ev 8.8865

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 11.021616503838102

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

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

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

InChI 1/C44H74N2O2/c1-9-13-15-17-19-21-31-45(5,6)33-23-35-47-43-30-28-40(38-41(43)26-12-4)42-37-39(25-11-3)27-29-44(42)48-36-24-34-46(7,8)32-22-20-18-16-14-10-2/h11-12,27-30,37-38H,3-4,9-10,13-26,31-36H2,1-2,5-8H3/q+2

InChI_3D 1S/C44H74N2O2/c1-9-13-15-17-19-21-31-45(5,6)33-23-35-47-43-30-28-40(38-41(43)26-12-4)42-37-39(25-11-3)27-29-44(42)48-36-24-34-46(7,8)32-22-20-18-16-14-10-2/h11-12,27-30,37-38H,3-4,9-10,13-26,31-36H2,1-2,5-8H3/q+2

AuxInfo 1/0/N:18,17,13,14,21,22,19,20,26,25,15,16,28,27,30,29,32,31,34,33,36,35,38,37,23,24,2,1,4,3,40,39,42,41,44,43,6,5,9,7,10,8,12,11,46,45,48,47/E:(5,6)(7,8)/CRV:45+1,46+1/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s19s20s39s41;s21s22s40s42;s11s43;s12s44;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;/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;-9.2181,3.9036,0;.5359,11.9386,0;-6.0622,-3.5153,0;-4.6951,-3.8773,0;-4.3301,5.5104,0;-3.9641,4.1444,0;1.7396,-2.9975,0;1.735,2.0001,0;-8.7155,3.039,0;.0359,11.0726,0;-8.213,2.1745,0;-.4641,10.2066,0;-7.7104,1.31,0;-.9641,9.3405,0;-7.2079,.4454,0;-1.4641,8.4745,0;-6.7053,-.4191,0;-1.9641,7.6085,0;-6.2027,-1.2837,0;-2.4641,6.7425,0;-3.4685,-2.0077,0;-1.7321,4.0104,0;-5.7002,-2.1482,0;-2.9641,5.8764,0;-4.3331,-2.5102,0;-2.5981,4.5104,0;-2.604,-1.5051,0;-.866,3.5104,0;-5.1976,-3.0128,0;-3.4641,5.0104,0;-1.7395,-1.0026,0;0,3.0104,0;-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;-8.7858,4.1549,0;-9.6503,3.6523,0;-9.4693,4.3359,0;.9689,11.6886,0;.1029,12.1886,0;.7859,12.3716,0;-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;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.2141,3.7114,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-9.1478,2.7878,0;-8.2832,3.2903,0;-.3971,11.3226,0;.4689,10.8226,0;-8.6452,1.9232,0;-7.7807,2.4258,0;-.0311,9.9566,0;-.8971,10.4566,0;-8.1427,1.0587,0;-7.2781,1.5612,0;-.5311,9.0905,0;-1.3971,9.5905,0;-7.6401,.1941,0;-6.7756,.6967,0;-1.8971,8.7245,0;-1.0311,8.2245,0;-6.273,-.1679,0;-7.1376,-.6704,0;-2.3971,7.8585,0;-1.5311,7.3585,0;-5.7705,-1.0324,0;-6.635,-1.535,0;-2.8971,6.9925,0;-2.0311,6.4925,0;-3.2173,-2.4399,0;-3.7198,-1.5754,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-6.1325,-2.3995,0;-5.2679,-1.897,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-4.5844,-2.0779,0;-4.0818,-2.9425,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5194878_m2;CHEMBL5222127

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.sdf

Formula	C₄₄H₇₄N₂O₂
MW	663.08
InChIKey	LUQOAYKVWIONJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	123
Rotat_Bonds	29
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	2
XLogP3	0
XLogP	13.5
logP	11.2222
PSA	18.46
MR	213.191
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.66842
PM7_Total_Energy_ev	-7352.69848
PM7_Electronic_Energy_ev	-95931.18672
PM7_Dipole_Debye	6.22489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.469
PM7_LUMO_Energy_ev	-5.304
PM7_COSMO_Area_square_ang	726.82
PM7_COSMO_Volue_cubic_ang	1001.21
PM7_Electron_Affinity_ev	5.304
PM7_Ionization_Energy_ev	12.469
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-8.8865
PM7_Electronigativity_ev	8.8865
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	11.021616503838102
OPENEYE_Name	3-[2-allyl-4-[5-allyl-2-[3-[dimethyl(octyl)ammonio]propoxy]phenyl]phenoxy]propyl-dimethyl-octyl-ammonium
SMILES	c1cc(c(cc1c2cc(ccc2OCCC[N+](C)(C)CCCCCCCC)CC=C)CC=C)OCCC[N+](C)(C)CCCCCCCC
Canonical_SMILES	CCCCCCCC[N+](CCCOc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCCC[N+](CCCCCCCC)(C)C)(C)C
InChI	1/C44H74N2O2/c1-9-13-15-17-19-21-31-45(5,6)33-23-35-47-43-30-28-40(38-41(43)26-12-4)42-37-39(25-11-3)27-29-44(42)48-36-24-34-46(7,8)32-22-20-18-16-14-10-2/h11-12,27-30,37-38H,3-4,9-10,13-26,31-36H2,1-2,5-8H3/q+2
InChI_3D	1S/C44H74N2O2/c1-9-13-15-17-19-21-31-45(5,6)33-23-35-47-43-30-28-40(38-41(43)26-12-4)42-37-39(25-11-3)27-29-44(42)48-36-24-34-46(7,8)32-22-20-18-16-14-10-2/h11-12,27-30,37-38H,3-4,9-10,13-26,31-36H2,1-2,5-8H3/q+2
AuxInfo	1/0/N:18,17,13,14,21,22,19,20,26,25,15,16,28,27,30,29,32,31,34,33,36,35,38,37,23,24,2,1,4,3,40,39,42,41,44,43,6,5,9,7,10,8,12,11,46,45,48,47/E:(5,6)(7,8)/CRV:45+1,46+1/rA:122nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s19s20s39s41;s21s22s40s42;s11s43;s12s44;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;/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;-9.2181,3.9036,0;.5359,11.9386,0;-6.0622,-3.5153,0;-4.6951,-3.8773,0;-4.3301,5.5104,0;-3.9641,4.1444,0;1.7396,-2.9975,0;1.735,2.0001,0;-8.7155,3.039,0;.0359,11.0726,0;-8.213,2.1745,0;-.4641,10.2066,0;-7.7104,1.31,0;-.9641,9.3405,0;-7.2079,.4454,0;-1.4641,8.4745,0;-6.7053,-.4191,0;-1.9641,7.6085,0;-6.2027,-1.2837,0;-2.4641,6.7425,0;-3.4685,-2.0077,0;-1.7321,4.0104,0;-5.7002,-2.1482,0;-2.9641,5.8764,0;-4.3331,-2.5102,0;-2.5981,4.5104,0;-2.604,-1.5051,0;-.866,3.5104,0;-5.1976,-3.0128,0;-3.4641,5.0104,0;-1.7395,-1.0026,0;0,3.0104,0;-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;-8.7858,4.1549,0;-9.6503,3.6523,0;-9.4693,4.3359,0;.9689,11.6886,0;.1029,12.1886,0;.7859,12.3716,0;-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;-4.0801,5.9434,0;-4.5801,5.0774,0;-4.7631,5.7604,0;-4.3971,4.3944,0;-3.5311,3.8944,0;-4.2141,3.7114,0;1.9883,-2.5638,0;1.4908,-3.4313,0;1.4863,2.4339,0;1.9837,1.5664,0;-9.1478,2.7878,0;-8.2832,3.2903,0;-.3971,11.3226,0;.4689,10.8226,0;-8.6452,1.9232,0;-7.7807,2.4258,0;-.0311,9.9566,0;-.8971,10.4566,0;-8.1427,1.0587,0;-7.2781,1.5612,0;-.5311,9.0905,0;-1.3971,9.5905,0;-7.6401,.1941,0;-6.7756,.6967,0;-1.8971,8.7245,0;-1.0311,8.2245,0;-6.273,-.1679,0;-7.1376,-.6704,0;-2.3971,7.8585,0;-1.5311,7.3585,0;-5.7705,-1.0324,0;-6.635,-1.535,0;-2.8971,6.9925,0;-2.0311,6.4925,0;-3.2173,-2.4399,0;-3.7198,-1.5754,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-6.1325,-2.3995,0;-5.2679,-1.897,0;-3.3971,6.1264,0;-2.5311,5.6264,0;-4.5844,-2.0779,0;-4.0818,-2.9425,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-2.3527,-1.9374,0;-2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5194878_m2;CHEMBL5222127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194878_m2.sdf