CompChem-Database: details for selected entry

ChEBI3303_p7 (1163)

FormulaC46H48N2O23
MW996.88
InChIKeyBQRGNLJZBFXNCZ-YVWFJNPDNA-P
Entry_Date2023-11-01
Net_Charge2
Number_Atoms119
Number_Heavy_Atoms71
Number_Rings5
Number_Bonds123
Rotat_Bonds32
Unbranched_Chain3
Chiral_Centers0
ONatoms25
HB_Donor2
HB_Acceptor11
OpenEye_HB_Donors2
OpenEye_HB_Acceptors11
Lipinski_HB_Donors2
Lipinski_HB_Acceptors25
Lipinski_Violations2
XLogP30
XLogP2.76
logP-0.8698
PSA307.41
MR232.355
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-552.20961
PM7_Total_Energy_ev-13448.22661
PM7_Electronic_Energy_ev-174456.08025
PM7_Dipole_Debye3.48051
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.809
PM7_LUMO_Energy_ev-5.553
PM7_COSMO_Area_square_ang803.66
PM7_COSMO_Volue_cubic_ang1130.85
PM7_Electron_Affinity_ev5.553
PM7_Ionization_Energy_ev13.809
PM7_Energy_Gap_ev8.256
PM7_Global_Hardness_ev4.128
PM7_Global_Softness_ev0.24224806201550386
PM7_Chemical_Potential_ev-9.681
PM7_Electronigativity_ev9.681
PM7_Back_Donation_Energy_ev-1.032
PM7_Electrophilicity_ev11.351957485465116
OPENEYE_Namebis[2-(acetoxymethoxy)-2-oxo-ethyl]-[[3',6'-diacetoxy-7'-[[bis[2-(acetoxymethoxy)-2-oxo-ethyl]ammonio]methyl]-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-2'-yl]methyl]ammonium
SMILESc1ccc2c(c1)C(=O)OC23c4cc(c(cc4Oc5c3cc(c(c5)OC(=O)C)C[NH+](CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)C[NH+](CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Canonical_SMILESCC(=O)OCOC(=O)C[NH+](Cc1cc2c(cc1OC(=O)C)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC(=O)C)C[NH+](CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI1/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3/p+2/fC46H48N2O23/h47-48H/q+2
InChI_3D1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3/p+2
AuxInfo1/1/N:33,34,35,36,31,32,1,2,3,4,5,6,7,8,37,38,39,40,41,42,43,44,45,46,22,23,24,25,20,21,13,14,9,10,11,12,17,18,15,16,26,27,28,29,19,30,47,48,52,53,54,55,50,51,56,57,58,59,49,64,65,66,67,68,69,70,71,62,63,60,61/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(35,36)(37,38)(39,40)(41,42,43,44)(47,48)(49,50,51,52)(53,54)(55,56,57,58)(60,61,62,63)(64,65,66,67)(68,69)/F:m/E:m/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5;d6;s5;s6;d7s11;d8s12;s7d13;s8d14;s9;;;;;;;;;;;s10s11s12;s20;s21;s22;s23;s24;s25;s13;s14;s26;s27;s28;s29;;;;;s37s39s40;s38s41s42;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;d29;s15s16;s19s30;s17s20;s18s21;s22s43;s23s44;s24s45;s25s46;s26s43;s27s44;s28s45;s29s46;s1;s2;s3;s4;s5;s6;s7;s8;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0251,-2.1151,0;3.3633,-2.8353,0;-.4409,-4.0714,0;2.9475,-4.7916,0;1.5,-.866,0;1,-1.7321,0;.7181,-2.7842,0;2.4123,-3.1443,0;-.9761,-2.4241,0;4.1065,-3.5044,0;.5102,-3.7624,0;2.2044,-4.1225,0;-1.184,-3.4022,0;3.8986,-4.4826,0;2.4781,-1.0739,0;-3.0563,-4.9212,0;4.4338,-6.1299,0;-6.3654,-4.2997,0;-6.4822,1.5485,0;8.6851,.0862,0;9.2009,-7.1065,0;-4.358,-2.0703,0;-3.0938,.8283,0;5.3906,-.9843,0;6.6266,-4.7885,0;1.6691,-2.4752,0;-2.3132,-5.5903,0;3.4827,-6.4389,0;-5.3873,-4.5076,0;-6.6901,.5704,0;9.6633,-.1217,0;9.51,-8.0575,0;-2.2766,-1.2531,0;5.0575,-3.1954,0;-3.6889,-1.3271,0;-2.3506,.1592,0;5.6996,-1.9354,0;6.3176,-3.8375,0;-6.0053,-2.6055,0;-4.788,1.1884,0;7.0378,-.4491,0;7.9138,-5.9475,0;-3.0198,-.584,0;6.0086,-2.8864,0;3.2213,-.4048,0;-4.0074,-5.2302,0;5.1769,-6.799,0;-7.0346,-5.0429,0;-7.2253,2.2177,0;8.3761,1.0372,0;9.8701,-6.3633,0;-4.049,-3.0213,0;-2.8859,1.8064,0;4.4124,-.7764,0;5.9575,-5.5317,0;1.2533,-4.4315,0;2.5827,-2.0685,0;-2.8484,-3.943,0;4.6417,-5.1517,0;-6.6744,-3.3487,0;-5.5311,1.8575,0;8.016,-.657,0;8.2228,-6.8985,0;-5.3362,-1.8624,0;-4.0448,.5193,0;6.0597,-.2412,0;7.6048,-4.9964,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.0789,-1.626,0;3.4673,-2.3462,0;-.5449,-4.5604,0;2.8436,-5.2807,0;-2.6477,-5.9619,0;-1.9416,-5.9249,0;-1.9786,-5.2187,0;3.6372,-6.9144,0;3.3282,-5.9634,0;3.0072,-6.5934,0;-5.4912,-4.9967,0;-5.2833,-4.0185,0;-4.8982,-4.6116,0;-7.1792,.6743,0;-6.201,.4664,0;-6.7941,.0813,0;9.7672,.3673,0;9.5593,-.6108,0;10.1523,-.2257,0;9.9855,-7.903,0;9.0344,-8.212,0;9.6645,-8.533,0;-2.6112,-1.6247,0;-1.9421,-.8815,0;4.903,-2.7199,0;5.212,-3.671,0;-3.3173,-1.6617,0;-4.0605,-.9926,0;-2.0161,.5307,0;-1.9791,-.1754,0;6.1751,-1.7808,0;5.224,-2.0899,0;5.8421,-3.992,0;6.7931,-3.683,0;-5.6337,-2.9401,0;-6.3769,-2.2709,0;-4.4534,1.56,0;-5.1226,.8168,0;6.9339,-.9381,0;7.1418,.04,0;7.4383,-6.102,0;8.3893,-5.793,0;-3.3913,-.2494,0;6.4841,-2.7319,0;
DuplicatesChEBI3303_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3303_p7.sdf