CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7586_t0 (3395)

Formula C₄₀H₃₀N₁₀O₆

MW 746.74

InChIKey JPXMTWWFLBLUCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 56

Number_Rings 8

Number_Bonds 95

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 6.73

logP 8.6554

PSA 189.06

MR 207.519

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 661.59196

PM7_Total_Energy_ev -8920.92241

PM7_Electronic_Energy_ev -94657.15886

PM7_Dipole_Debye 4.27258

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.867

PM7_LUMO_Energy_ev -7.569

PM7_COSMO_Area_square_ang 723.72

PM7_COSMO_Volue_cubic_ang 840.09

PM7_Electron_Affinity_ev 7.569

PM7_Ionization_Energy_ev 13.867

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -10.718

PM7_Electronigativity_ev 10.718

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 18.24000063512226

OPENEYE_Name 2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium

SMILES c1ccc(cc1)c2nn([n+](n2)c3ccc(cc3OC)c4ccc(c(c4)OC)[n+]5nc(nn5c6ccc(cc6)[N+](=O)[O-])c7ccccc7)c8ccc(cc8)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1n1nc(nn1c1ccc(cc1)[N](=O)O)c1ccccc1)c1ccc(c(c1)OC)n1nc(nn1c1ccc(cc1)[N](=O)O)c1ccccc1

InChI 1/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2

InChI_3D 1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3,(H,51,52)(H,53,54)

AuxInfo 1/0/N:39,40,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22,17,18,23,24,25,26,27,28,29,30,33,34,31,32,35,36,37,38,41,42,43,44,45,46,47,48,49,50,51,53,52,54,55,56/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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52,53,54)(55,56)/CRV:47+1,48+1,49.5,50.5/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;;;d11;d12;d13;s14;d15;s16;;;d7s8;d9s10;s11d23;s12d24s27;s13d14;s15d16;s17;s18;s19d20;s21d22;s23d31;s24d32;s25;s26;;;d37;d38;s37;s38;s29s41;s30s42;s31d43s45;s32d44s46;s33;s34;s49;s50;d49;d50;s35s39;s36s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s39;s39;s39;s40;s40;s40;/rC:-2.8635,.929,0;11.4197,5.4781,0;-2.1225,1.6006,0;-2.658,-.0497,0;10.4269,5.5975,0;11.8181,4.5608,0;-1.1664,1.2904,0;-1.7018,-.3599,0;9.8262,4.7915,0;11.2174,3.7548,0;4.2669,-.0606,0;6.175,.5471,0;3.3293,-2.2627,0;1.9245,-3.2808,0;8.2134,-.7071,0;9.9483,-.7253,0;3.3154,-.3682,0;7.1292,.8464,0;3.9192,-3.0766,0;2.5143,-4.0947,0;8.2029,-1.7123,0;9.9378,-1.7304,0;3.7379,1.5919,0;5.6509,2.2012,0;-.9512,.3086,0;10.2185,3.866,0;4.4819,.916,0;5.4348,1.2195,0;2.3349,-2.3689,0;9.0861,-.2188,0;2.5713,.3077,0;7.3453,1.8281,0;3.5147,-3.9968,0;9.065,-2.229,0;2.7788,1.2912,0;6.6073,2.5105,0;;9.621,3.0642,0;2.2508,2.9408,0;6.0841,4.1616,0;.3065,-.9519,0;9.9214,2.1103,0;.8073,.5909,0;8.6206,3.0794,0;1.308,-.9519,0;9.1044,1.5312,0;1.6198,0,0;8.2995,2.1274,0;4.1015,-4.8065,0;9.0546,-3.229,0;5.0961,-4.7031,0;8.1833,-3.7199,0;3.6937,-5.7195,0;9.9153,-3.738,0;2.0386,1.9635,0;6.8223,3.4871,0;-3.3391,1.0833,0;11.7185,5.879,0;-2.2274,2.0895,0;-3.0299,-.3839,0;10.2297,6.057,0;12.3148,4.5032,0;-.796,1.6263,0;-1.5991,-.8492,0;9.3298,4.8512,0;11.4166,3.2961,0;4.637,-.3968,0;6.0675,.0588,0;3.5326,-1.8058,0;1.4271,-3.3318,0;7.7834,-.452,0;10.3835,-.4792,0;3.21,-.857,0;7.4978,.5087,0;4.4163,-3.0235,0;2.3091,-4.5507,0;7.7666,-1.9565,0;10.3689,-1.9837,0;3.8454,2.0802,0;5.2808,2.5374,0;2.7394,2.8347,0;1.7621,3.0469,0;2.3569,3.4294,0;5.7468,3.7925,0;6.4213,4.5308,0;5.7149,4.4989,0;

Duplicates ChEBI7586_t0;ChEBI7586_t1;ChEBI9505_m1_t0;ChEBI9505_m1_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.sdf

Formula	C₄₀H₃₀N₁₀O₆
MW	746.74
InChIKey	JPXMTWWFLBLUCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	56
Number_Rings	8
Number_Bonds	95
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	6.73
logP	8.6554
PSA	189.06
MR	207.519
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	661.59196
PM7_Total_Energy_ev	-8920.92241
PM7_Electronic_Energy_ev	-94657.15886
PM7_Dipole_Debye	4.27258
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.867
PM7_LUMO_Energy_ev	-7.569
PM7_COSMO_Area_square_ang	723.72
PM7_COSMO_Volue_cubic_ang	840.09
PM7_Electron_Affinity_ev	7.569
PM7_Ionization_Energy_ev	13.867
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-10.718
PM7_Electronigativity_ev	10.718
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	18.24000063512226
OPENEYE_Name	2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyl-tetrazol-2-ium
SMILES	c1ccc(cc1)c2nn([n+](n2)c3ccc(cc3OC)c4ccc(c(c4)OC)[n+]5nc(nn5c6ccc(cc6)[N+](=O)[O-])c7ccccc7)c8ccc(cc8)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1n1nc(nn1c1ccc(cc1)[N](=O)O)c1ccccc1)c1ccc(c(c1)OC)n1nc(nn1c1ccc(cc1)[N](=O)O)c1ccccc1
InChI	1/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2
InChI_3D	1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3,(H,51,52)(H,53,54)
AuxInfo	1/0/N:39,40,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,21,22,17,18,23,24,25,26,27,28,29,30,33,34,31,32,35,36,37,38,41,42,43,44,45,46,47,48,49,50,51,53,52,54,55,56/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)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52,53,54)(55,56)/CRV:47+1,48+1,49.5,50.5/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;;;d11;d12;d13;s14;d15;s16;;;d7s8;d9s10;s11d23;s12d24s27;s13d14;s15d16;s17;s18;s19d20;s21d22;s23d31;s24d32;s25;s26;;;d37;d38;s37;s38;s29s41;s30s42;s31d43s45;s32d44s46;s33;s34;s49;s50;d49;d50;s35s39;s36s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s39;s39;s39;s40;s40;s40;/rC:-2.8635,.929,0;11.4197,5.4781,0;-2.1225,1.6006,0;-2.658,-.0497,0;10.4269,5.5975,0;11.8181,4.5608,0;-1.1664,1.2904,0;-1.7018,-.3599,0;9.8262,4.7915,0;11.2174,3.7548,0;4.2669,-.0606,0;6.175,.5471,0;3.3293,-2.2627,0;1.9245,-3.2808,0;8.2134,-.7071,0;9.9483,-.7253,0;3.3154,-.3682,0;7.1292,.8464,0;3.9192,-3.0766,0;2.5143,-4.0947,0;8.2029,-1.7123,0;9.9378,-1.7304,0;3.7379,1.5919,0;5.6509,2.2012,0;-.9512,.3086,0;10.2185,3.866,0;4.4819,.916,0;5.4348,1.2195,0;2.3349,-2.3689,0;9.0861,-.2188,0;2.5713,.3077,0;7.3453,1.8281,0;3.5147,-3.9968,0;9.065,-2.229,0;2.7788,1.2912,0;6.6073,2.5105,0;;9.621,3.0642,0;2.2508,2.9408,0;6.0841,4.1616,0;.3065,-.9519,0;9.9214,2.1103,0;.8073,.5909,0;8.6206,3.0794,0;1.308,-.9519,0;9.1044,1.5312,0;1.6198,0,0;8.2995,2.1274,0;4.1015,-4.8065,0;9.0546,-3.229,0;5.0961,-4.7031,0;8.1833,-3.7199,0;3.6937,-5.7195,0;9.9153,-3.738,0;2.0386,1.9635,0;6.8223,3.4871,0;-3.3391,1.0833,0;11.7185,5.879,0;-2.2274,2.0895,0;-3.0299,-.3839,0;10.2297,6.057,0;12.3148,4.5032,0;-.796,1.6263,0;-1.5991,-.8492,0;9.3298,4.8512,0;11.4166,3.2961,0;4.637,-.3968,0;6.0675,.0588,0;3.5326,-1.8058,0;1.4271,-3.3318,0;7.7834,-.452,0;10.3835,-.4792,0;3.21,-.857,0;7.4978,.5087,0;4.4163,-3.0235,0;2.3091,-4.5507,0;7.7666,-1.9565,0;10.3689,-1.9837,0;3.8454,2.0802,0;5.2808,2.5374,0;2.7394,2.8347,0;1.7621,3.0469,0;2.3569,3.4294,0;5.7468,3.7925,0;6.4213,4.5308,0;5.7149,4.4989,0;
Duplicates	ChEBI7586_t0;ChEBI7586_t1;ChEBI9505_m1_t0;ChEBI9505_m1_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7586_t0.sdf