CompChem-Database: details for selected entry

DB00565 (611)

FormulaC53H72N2O12
MW929.16
InChIKeyYXSLJKQTIDHPOT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge2
Number_Atoms139
Number_Heavy_Atoms67
Number_Rings6
Number_Bonds144
Rotat_Bonds26
Unbranched_Chain7
Chiral_Centers2
ONatoms14
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.87
logP7.9831
PSA126.44
MR267.341
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-99.07366
PM7_Total_Energy_ev-11381.48153
PM7_Electronic_Energy_ev-163646.40594
PM7_Dipole_Debye10.12007
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.041
PM7_LUMO_Energy_ev-5
PM7_COSMO_Area_square_ang817.1
PM7_COSMO_Volue_cubic_ang1171.71
PM7_Electron_Affinity_ev5
PM7_Ionization_Energy_ev12.041
PM7_Energy_Gap_ev7.041
PM7_Global_Hardness_ev3.5205
PM7_Global_Softness_ev0.284050560999858
PM7_Chemical_Potential_ev-8.5205
PM7_Electronigativity_ev8.5205
PM7_Back_Donation_Energy_ev-0.880125
PM7_Electrophilicity_ev10.310882012498224
OPENEYE_Name5-[3-[(1~{R},2~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1~{R},2~{R})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propanoate
SMILESc1cc(c(cc1CC2c3cc(c(cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCc5cc(c(cc5C4Cc6ccc(c(c6)OC)OC)OC)OC)C)OC)OC)OC)OC
Canonical_SMILESCOc1cc2c(cc1OC)CC[N@+]([C@@H]2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2c([C@H]1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC
InChI1/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChI_3D1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1
AuxInfo1/0/N:33,34,35,36,41,42,37,38,39,40,47,48,49,1,2,3,4,27,28,45,46,29,30,50,51,52,53,43,44,9,10,5,6,7,8,15,16,11,12,13,14,31,32,17,18,23,24,19,20,21,22,25,26,54,55,56,57,58,59,64,65,60,61,62,63,66,67/E:(1,2)(3,4)(5,6)(7,8)(9,10)(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)/CRV:54+1,55+1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5;d6;d7s11;d8s12;s1d9;s2d10;s3;s4;s5;s6;s7d19;s8d20;s9d17;s10d18;;;s11;s12;s27;s28;s13;s14;;;;;;;;;;;s15s31;s16s32;s25;s26;;s47;s47;s45;s46;s48;s49;s29s31s33s50;s30s32s34s51;d25;d26;s17s35;s18s36;s19s37;s20s38;s21s39;s22s40;s23s41;s24s42;s25s52;s26s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;/rC:.3442,2.8763,0;5.2321,14.6933,0;-.3006,3.6407,0;5.5717,15.6339,0;.8707,-.4993,0;2.572,12.5495,0;.8707,1.5185,0;4.3194,13.5584,0;1.6737,3.9913,0;6.8625,14.0994,0;1.7371,0,0;3.4376,12.0489,0;1.7414,1.0089,0;4.3135,12.5496,0;1.3296,3.0468,0;5.8725,13.9252,0;.0435,4.5852,0;6.5617,15.8082,0;;2.569,13.5532,0;0,1.0089,0;3.4428,14.0577,0;1.0324,4.7653,0;7.2121,15.0418,0;7.1745,.3318,0;6.4437,7.5058,0;2.6039,-.5053,0;3.4334,11.0455,0;3.4805,-.0073,0;4.303,10.5354,0;2.6125,1.5125,0;5.1852,12.047,0;4.0927,2.6424,0;6.9038,11.3301,0;-1.5857,5.1733,0;6.2564,17.5131,0;-.8638,-1.5013,0;.837,13.5507,0;-2.3827,1.3768,0;2.5723,15.5551,0;2.3595,5.8782,0;8.5393,16.1547,0;1.9711,2.2797,0;5.5288,12.9861,0;6.1906,.5104,0;6.1064,8.4472,0;6.8091,3.9188,0;7.1465,2.9774,0;6.4718,4.8602,0;5.2067,.6889,0;5.769,9.3886,0;7.4838,2.0361,0;6.1344,5.8016,0;3.4848,1.0014,0;5.1787,11.036,0;7.5119,-.6095,0;7.4276,7.3273,0;-.6013,5.3495,0;6.9012,16.7488,0;-.8653,-.5013,0;1.7023,14.052,0;-1.5181,1.8794,0;3.4398,15.0577,0;1.3747,5.7049,0;8.197,15.2152,0;7.8211,1.0947,0;5.7971,6.743,0;.1731,2.4065,0;4.7397,14.6066,0;-.7929,3.5533,0;5.2499,16.0166,0;.8712,-.9993,0;2.1392,12.2991,0;.8707,2.0185,0;4.7525,13.8084,0;2.1664,4.0765,0;7.1826,13.7154,0;2.923,-.8903,0;2.2806,-.8867,0;3.2595,10.5767,0;2.9414,11.1349,0;3.9733,.077,0;3.6487,-.4782,0;4.6224,10.1507,0;3.9793,10.1543,0;2.9355,1.8942,0;5.6772,11.9582,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;6.8198,11.823,0;6.9878,10.8372,0;7.3967,11.4141,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;5.8742,17.1907,0;6.6386,17.8355,0;5.934,17.8953,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.0876,13.118,0;.5864,13.9833,0;.4043,13.3001,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.3236,15.1214,0;2.821,15.9889,0;2.1386,15.8038,0;2.4462,5.3858,0;2.2729,6.3707,0;2.852,5.9649,0;8.0695,16.3259,0;9.0091,15.9836,0;8.7104,16.6245,0;2.3546,2.6004,0;1.5875,1.9589,0;5.9984,12.8142,0;5.0593,13.1579,0;6.1013,.0184,0;6.2799,1.0024,0;6.577,8.6159,0;5.6357,8.2785,0;7.2798,4.0875,0;6.3384,3.7502,0;6.6758,2.8088,0;7.6171,3.1461,0;6.9425,5.0289,0;6.0011,4.6915,0;5.1174,.197,0;5.296,1.1809,0;5.2983,9.2199,0;6.2397,9.5573,0;7.0131,1.8674,0;7.9545,2.2047,0;6.6051,5.9703,0;5.6638,5.6329,0;
DuplicatesDB00565;DB00732_m3_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00565.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00565.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00565.sdf