CompChem-Database: details for selected entry

DB01226_s0 (1437)

FormulaC58H80N2O14
MW1029.28
InChIKeyILVYCEVXHALBSC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge2
Number_Atoms154
Number_Heavy_Atoms74
Number_Rings6
Number_Bonds159
Rotat_Bonds30
Unbranched_Chain6
Chiral_Centers2
ONatoms16
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP8.45
logP8.9466
PSA144.9
MR294.272
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-172.25179
PM7_Total_Energy_ev-12693.23993
PM7_Electronic_Energy_ev-200769.0283
PM7_Dipole_Debye9.73042
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.457
PM7_LUMO_Energy_ev-4.784
PM7_COSMO_Area_square_ang818.46
PM7_COSMO_Volue_cubic_ang1358.26
PM7_Electron_Affinity_ev4.784
PM7_Ionization_Energy_ev12.457
PM7_Energy_Gap_ev7.673
PM7_Global_Hardness_ev3.8365
PM7_Global_Softness_ev0.260654242147791
PM7_Chemical_Potential_ev-8.6205
PM7_Electronigativity_ev8.6205
PM7_Back_Donation_Energy_ev-0.959125
PM7_Electrophilicity_ev9.685001987488596
OPENEYE_Namebis[3-[(1~{R},2~{S})-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propyl] (~{E})-oct-4-enedioate
SMILESc1c2c(cc(c1OC)OC)C([N+](CC2)(C)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]3(CCc4cc(c(cc4C3Cc5cc(c(c(c5)OC)OC)OC)OC)OC)C)Cc6cc(c(c(c6)OC)OC)OC
Canonical_SMILESCOc1cc2c(cc1OC)CC[N@@+]([C@@H]2Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N@+]1(C)CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC
InChI1/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2
InChI_3D1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59-,60-/m1/s1
AuxInfo1/0/N:35,36,37,38,39,40,41,42,43,44,45,46,25,26,49,50,53,54,51,52,29,30,55,56,31,32,57,58,47,48,5,6,7,8,1,2,3,4,13,14,9,10,11,12,33,34,15,16,17,18,19,20,21,22,27,28,23,24,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74/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)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68,69,70)(71,72)(73,74)/CRV:59+1,60+1/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;d2;d3s9;d4s10;d5s6;d7s8;s1;s2;s3d15;s4d16;s5;d6;s7;d8;d19s20;d21s22;;w25;;;s9;s10;s29;s30;s11;s12;;;;;;;;;;;;;s13s33;s14s34;s25;s26;s27s49;s28s50;;;s53;s54;s53;s54;s31s33s35s55;s32s34s36s56;d27;d28;s15s37;s16s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;s23s45;s24s46;s27s57;s28s58;s1;s2;s3;s4;s5;s6;s7;s8;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;/rC:.8707,-.4993,0;22.2864,-3.5053,0;.8707,1.5185,0;22.9954,-1.6162,0;1.676,3.985,0;.345,2.872,0;23.7606,1.3456,0;24.6157,-.164,0;1.7371,0,0;21.6507,-2.7334,0;1.7414,1.0089,0;22.0011,-1.7873,0;1.3296,3.0468,0;23.7553,.3456,0;;23.277,-3.3438,0;0,1.0089,0;23.6315,-2.3992,0;1.0312,4.7561,0;-.2998,3.6432,0;24.6352,1.8411,0;25.4904,.3315,0;.04,4.5892,0;25.5045,1.3365,0;11.7569,.3805,0;12.4035,1.1433,0;8.8051,.9161,0;15.3552,.6077,0;2.6039,-.5053,0;20.6616,-2.902,0;3.4805,-.0073,0;20.0159,-2.1277,0;2.6125,1.5125,0;21.3625,-1.0098,0;4.0927,2.6424,0;20.3737,.5682,0;-.8638,-1.5013,0;23.5583,-5.0528,0;-2.3827,1.3768,0;25.2513,-3.0126,0;2.3633,5.8632,0;-1.9281,4.2337,0;23.7771,3.3456,0;27.2223,.3121,0;-.2577,6.2954,0;26.3828,2.8294,0;1.9711,2.2797,0;22.2326,-.5169,0;10.7729,.559,0;13.3874,.9648,0;9.789,.7376,0;14.3713,.7862,0;6.1906,.5104,0;17.6604,-.6908,0;5.2067,.6889,0;18.6444,-.8693,0;7.1745,.3318,0;16.6765,-.5123,0;3.4848,1.0014,0;20.3663,-1.1818,0;8.4677,1.8575,0;16.0018,1.3705,0;-.8653,-.5013,0;23.911,-4.1171,0;-1.5181,1.8794,0;24.6185,-2.2383,0;1.3777,5.6942,0;-1.2844,3.4684,0;24.6405,2.8411,0;26.3508,-.1782,0;-.6014,5.3563,0;26.3746,1.8294,0;8.1585,.1533,0;15.6926,-.3337,0;.8712,-.9993,0;22.1102,-3.9732,0;.8707,2.0185,0;23.1711,-1.148,0;2.1687,4.0702,0;.1738,2.4023,0;23.3293,1.5986,0;24.6109,-.664,0;11.9255,-.0902,0;12.2348,1.614,0;2.923,-.8903,0;2.2806,-.8867,0;20.2276,-3.1503,0;20.8303,-3.3726,0;3.9733,.077,0;3.6487,-.4782,0;19.5841,-1.8756,0;19.693,-2.5095,0;2.9355,1.8942,0;21.1943,-.5389,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;20.8737,.566,0;19.8737,.5703,0;20.3759,1.0682,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;23.0904,-4.8765,0;24.0262,-5.2292,0;23.3819,-5.5207,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;24.8642,-3.329,0;25.6385,-2.6961,0;25.5677,-3.3997,0;2.4478,5.3704,0;2.2788,6.356,0;2.8561,5.9477,0;-1.5455,4.5555,0;-2.3108,3.9118,0;-2.25,4.6163,0;23.5248,2.9139,0;24.0294,3.7773,0;23.3454,3.5979,0;26.9771,.7479,0;27.4675,-.1236,0;27.6581,.5573,0;.2118,6.1236,0;-.7273,6.4672,0;-.0859,6.765,0;25.8829,2.8335,0;26.8828,2.8253,0;26.3869,3.3293,0;2.3546,2.6004,0;1.5875,1.9589,0;21.9862,-.0819,0;22.4791,-.952,0;10.6837,.0671,0;10.8622,1.051,0;13.2981,.4728,0;13.4767,1.4567,0;9.8783,1.2295,0;9.6997,.2456,0;14.4606,1.2782,0;14.282,.2943,0;6.2799,1.0024,0;6.1013,.0184,0;17.7497,-.1988,0;17.5712,-1.1828,0;5.1174,.197,0;5.296,1.1809,0;18.5551,-1.3613,0;18.7337,-.3774,0;7.2638,.8238,0;7.0853,-.1601,0;16.7658,-.0203,0;16.5872,-1.0042,0;
DuplicatesDB01226_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01226_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01226_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01226_s0.sdf