CompChem-Database: details for selected entry

DB01135_s0 (1328)

FormulaC56H78N2O16
MW1035.24
InChIKeyGBLRQXKSCRCLBZ-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge2
Number_Atoms152
Number_Heavy_Atoms74
Number_Rings6
Number_Bonds157
Rotat_Bonds29
Unbranched_Chain4
Chiral_Centers2
ONatoms18
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP7.69
logP7.6274
PSA163.36
MR288.502
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-245.94867
PM7_Total_Energy_ev-13010.88419
PM7_Electronic_Energy_ev-198834.39349
PM7_Dipole_Debye12.59647
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.367
PM7_LUMO_Energy_ev-4.54
PM7_COSMO_Area_square_ang888.73
PM7_COSMO_Volue_cubic_ang1305.38
PM7_Electron_Affinity_ev4.54
PM7_Ionization_Energy_ev12.367
PM7_Energy_Gap_ev7.827
PM7_Global_Hardness_ev3.9135
PM7_Global_Softness_ev0.25552574421873003
PM7_Chemical_Potential_ev-8.4535
PM7_Electronigativity_ev8.4535
PM7_Back_Donation_Energy_ev-0.978375
PM7_Electrophilicity_ev9.130147214769387
OPENEYE_Name~{O}1-[3-[(1~{S},2~{S})-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propyl] ~{O}4-[3-[(1~{S},2~{R})-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propyl] butanedioate
SMILESc1c2c(c(c(c1OC)OC)OC)C([N+](CC2)(C)CCCOC(=O)CCC(=O)OCCC[N+]3(CCc4cc(c(c(c4C3Cc5cc(c(c(c5)OC)OC)OC)OC)OC)OC)C)Cc6cc(c(c(c6)OC)OC)OC
Canonical_SMILESCOc1c(OC)cc2c(c1OC)[C@H](Cc1cc(OC)c(c(c1)OC)OC)[N@+](CC2)(C)CCCOC(=O)CCC(=O)OCCC[N@@+]1(C)CCc2c([C@@H]1Cc1cc(OC)c(c(c1)OC)OC)c(OC)c(c(c2)OC)OC
InChI1/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2
InChI_3D1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58+/m0/s1
AuxInfo1/0/N:33,34,37,38,39,40,35,36,45,46,43,44,41,42,51,52,49,50,27,28,53,54,29,30,55,56,47,48,3,4,5,6,1,2,11,12,7,8,31,32,15,16,17,18,13,14,25,26,9,10,23,24,21,22,19,20,57,58,59,60,63,64,65,66,61,62,71,72,69,70,67,68,73,74/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:57+1,58+1/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;s7;s8;d3s4;d5s6;s1;s2;s3;d4;s5;d6;d9;d10;d13s19;d14s20;d15s16;d17s18;;;s7;s8;s27;s28;s9;s10;;;;;;;;;;;;;;;s11s31;s12s32;s25;s26s49;;;s51;s52;s51;s52;s29s31s33s53;s30s32s34s54;d25;d26;s13s35;s14s36;s15s37;s16s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;s23s45;s24s46;s25s55;s26s56;s1;s2;s3;s4;s5;s6;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;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;/rC:.8707,-.4993,0;9.5004,-6.6265,0;4.0478,4.552,0;5.3723,3.4314,0;5.2808,-3.8159,0;5.5791,-5.525,0;1.7371,0,0;9.5012,-5.6265,0;1.7414,1.0089,0;8.6296,-5.1183,0;4.3887,3.6119,0;5.92,-4.5849,0;;8.6327,-7.1309,0;4.6971,5.3194,0;6.0216,4.1988,0;4.2905,-3.9887,0;4.5888,-5.6978,0;.8707,1.5185,0;7.753,-5.6176,0;0,1.0089,0;7.7589,-6.6264,0;5.6873,5.1467,0;3.9395,-4.9305,0;8.8051,.9161,0;11.7569,.3805,0;2.6039,-.5053,0;10.3722,-5.1285,0;3.4805,-.0073,0;10.3792,-4.1203,0;2.6125,1.5125,0;8.6291,-4.1121,0;3.8322,1.9391,0;8.3906,-2.2653,0;-.8638,-1.5013,0;9.5009,-8.6296,0;3.3715,6.4342,0;7.6533,4.7797,0;3.9978,-2.2815,0;3.2633,-6.8128,0;.0047,3.0185,0;6.2374,-3.7426,0;-1.732,1.0038,0;6.8974,-8.129,0;5.995,6.8512,0;2.313,-4.3353,0;3.7428,2.8485,0;7.6439,-4.284,0;9.789,.7376,0;10.7729,.559,0;6.1906,.5104,0;10.801,-2.0866,0;5.2067,.6889,0;10.1544,-2.8494,0;7.1745,.3318,0;11.4476,-1.3237,0;3.4848,1.0014,0;9.5078,-3.6122,0;8.4677,1.8575,0;12.4035,1.1433,0;-.8653,-.5013,0;8.6341,-8.1309,0;4.3561,6.2595,0;7.0052,4.0182,0;3.6514,-3.2196,0;4.2479,-6.6379,0;.8707,2.5185,0;6.2374,-4.7426,0;-.8675,1.5063,0;6.8944,-7.129,0;6.3332,5.9101,0;2.9544,-5.1025,0;8.1585,.1533,0;12.0942,-.5609,0;.8712,-.9993,0;9.9337,-6.876,0;3.5556,4.6401,0;5.5408,2.9606,0;5.4533,-3.3466,0;5.9003,-5.9081,0;2.923,-.8903,0;2.2806,-.8867,0;10.8651,-5.0446,0;10.5408,-5.5992,0;3.9733,.077,0;3.6487,-.4782,0;10.5527,-3.6514,0;10.8711,-4.2101,0;2.2918,1.8961,0;8.46,-3.6416,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;8.0058,-2.5845,0;8.7754,-1.9461,0;8.0714,-1.8804,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;9.7503,-8.1962,0;9.2515,-9.063,0;9.9343,-8.879,0;3.2841,5.9419,0;3.4589,6.9265,0;2.8792,6.5216,0;7.2726,5.1038,0;8.0341,4.4556,0;7.9774,5.1605,0;4.4668,-2.4548,0;4.171,-1.8125,0;3.5287,-2.1083,0;3.1759,-6.3205,0;3.3507,-7.3051,0;2.771,-6.9002,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;6.7374,-3.7426,0;5.7374,-3.7426,0;6.2374,-3.2426,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;7.3974,-8.1275,0;6.3974,-8.1305,0;6.8988,-8.629,0;5.5245,6.6821,0;6.4655,7.0203,0;5.8259,7.3217,0;1.9294,-4.656,0;2.6966,-4.0146,0;1.9923,-3.9517,0;3.3611,3.1714,0;4.1245,2.5255,0;7.558,-3.7915,0;7.7299,-4.7766,0;9.6997,.2456,0;9.8783,1.2296,0;10.8622,1.051,0;10.6837,.0671,0;6.2799,1.0024,0;6.1013,.0184,0;10.4196,-1.7633,0;11.1824,-2.4099,0;5.1174,.197,0;5.296,1.1809,0;10.5358,-3.1727,0;9.773,-2.5261,0;7.2638,.8238,0;7.0853,-.1601,0;11.0662,-1.0004,0;11.829,-1.647,0;
DuplicatesDB01135_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01135_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01135_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01135_s0.sdf