CompChem-Database: details for selected entry

DB05710 (5545)

FormulaC53H69ClN2O14
MW993.59
InChIKeyZQLDXCSTJFLRPY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge2
Number_Atoms139
Number_Heavy_Atoms70
Number_Rings6
Number_Bonds144
Rotat_Bonds25
Unbranched_Chain4
Chiral_Centers2
ONatoms16
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP8.68
logP7.7583
PSA144.9
MR275.033
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol0
PM7_Total_Energy_ev0
PM7_Electronic_Energy_ev0
PM7_Dipole_Debye0
PM7_HOMO_Energy_ev-8.875
PM7_LUMO_Energy_ev-0.37
PM7_COSMO_Area_square_ang0
PM7_COSMO_Volue_cubic_ang0
PM7_Electron_Affinity_ev0.37
PM7_Ionization_Energy_ev8.875
PM7_Energy_Gap_ev8.505
PM7_Global_Hardness_ev4.2525
PM7_Global_Softness_ev0.23515579071134626
PM7_Chemical_Potential_ev-4.6225
PM7_Electronigativity_ev4.6225
PM7_Back_Donation_Energy_ev-1.063125
PM7_Electrophilicity_ev2.5123464138741918
OPENEYE_Name~{O}4-[3-[(1~{S},2~{R})-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1~{H}-isoquinolin-2-ium-2-yl]propyl] ~{O}1-[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] (~{Z})-2-chlorobut-2-enedioate
SMILESc1c(cc(c(c1OC)OC)OC)C2c3cc(c(cc3CC[N+]2(C)CCCOC(=O)C=C(C(=O)OCCC[N+]4(CCc5cc(c(cc5C4Cc6cc(c(c(c6)OC)OC)OC)OC)OC)C)Cl)OC)OC
Canonical_SMILESCOc1cc2CC[N@@+]([C@@H](c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)/C(=C/C(=O)OCCC[N@@+]1(C)CCc2c([C@@H]1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC)/Cl
InChI1/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2
InChI_3D1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1
AuxInfo1/0/N:36,35,40,39,42,41,43,44,37,38,46,45,49,48,30,29,51,50,32,31,52,53,47,7,8,4,3,1,2,6,5,25,14,11,10,9,13,12,26,34,18,17,20,19,21,22,15,16,27,33,24,23,28,70,55,54,56,57,61,60,63,62,64,65,58,59,67,66,68,69/E:(7,8)(9,10)(24,25)(28,29)(45,46)(47,48)(63,64)(65,66)/CRV:55+1,56+1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;d3;d4;d5s10;d6s11;d7s8;s1;d2;s3;s4;s5d17;s6d18;s7;d8;d15s16;d21s22;;w25;s25;s26;s10;s11;s29;s30;s9s12;s13;;;;;;;;;;;;;s14s34;;;s48;s49;s48;s49;s31s33s35s50;s32s34s36s51;d27;d28;s15s37;s16s38;s17s39;s18s40;s19s41;s20s42;s21s43;s22s44;s23s45;s24s46;s27s52;s28s53;s26;s1;s2;s3;s4;s5;s6;s7;s8;s25;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;/rC:1.8364,3.7932,0;.5053,2.6803,0;.8707,-.4993,0;18.3507,-2.7911,0;.8707,1.5185,0;19.0597,-.902,0;19.8249,2.0598,0;20.68,.5502,0;1.49,2.855,0;1.7371,0,0;17.715,-2.0192,0;1.7414,1.0089,0;18.0654,-1.0732,0;19.8196,1.0598,0;1.1916,4.5643,0;-.1394,3.4514,0;;19.3413,-2.6296,0;0,1.0089,0;19.6958,-1.685,0;20.6995,2.5553,0;21.5546,1.0457,0;.2004,4.3974,0;21.5688,2.0507,0;9.4797,-.9666,0;10.1263,-.2038,0;8.4958,-.7881,0;11.1103,-.3823,0;2.6039,-.5053,0;16.7259,-2.1878,0;3.4805,-.0073,0;16.0801,-1.4135,0;2.6125,1.5125,0;17.4268,-.2956,0;4.0927,2.6424,0;16.438,1.2824,0;2.5236,5.6714,0;-1.7678,4.0419,0;-.8638,-1.5013,0;19.6226,-4.3386,0;-2.3827,1.3768,0;21.3156,-2.2984,0;19.8414,4.0598,0;23.2866,1.0263,0;-.0974,6.1036,0;22.4471,3.5435,0;18.2969,.1973,0;6.1906,.5104,0;13.7247,.0234,0;5.2067,.6889,0;14.7087,-.1552,0;7.1745,.3318,0;12.7408,.2019,0;3.4848,1.0014,0;16.4305,-.4676,0;7.8492,-1.5509,0;11.4476,-1.3237,0;1.538,5.5024,0;-1.124,3.2766,0;-.8653,-.5013,0;19.9753,-3.4029,0;-1.5181,1.8794,0;20.6828,-1.5241,0;20.7047,3.5553,0;22.415,.536,0;-.441,5.1645,0;22.4389,2.5436,0;8.1585,.1533,0;11.7569,.3805,0;9.789,.7376,0;2.3291,3.8784,0;.3342,2.2105,0;.8712,-.9993,0;18.1745,-3.2591,0;.8707,2.0185,0;19.2353,-.4339,0;19.3936,2.3128,0;20.6752,.0502,0;9.6484,-1.4373,0;2.923,-.8903,0;2.2806,-.8867,0;16.2919,-2.4361,0;16.8946,-2.6584,0;3.9733,.077,0;3.6487,-.4782,0;15.6483,-1.1614,0;15.7573,-1.7953,0;2.9355,1.8942,0;17.2586,.1752,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;16.938,1.2802,0;15.938,1.2845,0;16.4401,1.7824,0;2.6081,5.1786,0;2.4391,6.1642,0;3.0164,5.7559,0;-1.3851,4.3637,0;-2.1504,3.72,0;-2.0896,4.4245,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;19.1547,-4.1623,0;20.0904,-4.515,0;19.4462,-4.8065,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;20.9284,-2.6148,0;21.7027,-1.982,0;21.632,-2.6855,0;19.5891,3.6281,0;20.0936,4.4915,0;19.4097,4.3121,0;23.0414,1.4621,0;23.5317,.5906,0;23.7224,1.2715,0;.3722,5.9318,0;-.5669,6.2755,0;.0745,6.5732,0;21.9471,3.5476,0;22.9471,3.5394,0;22.4512,4.0435,0;18.5433,-.2378,0;18.0505,.6323,0;6.2799,1.0024,0;6.1013,.0184,0;13.814,.5154,0;13.6355,-.4686,0;5.1174,.197,0;5.296,1.1809,0;14.6194,-.6471,0;14.7979,.3368,0;7.2638,.8238,0;7.0853,-.1601,0;12.8301,.6939,0;12.6515,-.29,0;
DuplicatesDB05710
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05710.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05710.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05710.sdf