CompChem-Database: details for selected entry

DB02572_s0_p0_t0 (2850)

FormulaC79H123N15O32
MW1794.92
InChIKeyBPHYTQORKHDHAH-SUTOYKABNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms251
Number_Heavy_Atoms126
Number_Rings8
Number_Bonds258
Rotat_Bonds74
Unbranched_Chain15
Chiral_Centers10
ONatoms47
HB_Donor17
HB_Acceptor20
OpenEye_HB_Donors18
OpenEye_HB_Acceptors33
Lipinski_HB_Donors17
Lipinski_HB_Acceptors47
Lipinski_Violations3
XLogP30
XLogP-9.65
logP-1.2562
PSA657.66
MR460.508
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-948.82285
PM7_Total_Energy_ev-23591.51247
PM7_Electronic_Energy_ev-468859.85633
PM7_Dipole_Debye16.60113
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.532
PM7_LUMO_Energy_ev-1.236
PM7_COSMO_Area_square_ang1337.2
PM7_COSMO_Volue_cubic_ang2244.51
PM7_Electron_Affinity_ev1.236
PM7_Ionization_Energy_ev7.532
PM7_Energy_Gap_ev6.296
PM7_Global_Hardness_ev3.148
PM7_Global_Softness_ev0.3176620076238882
PM7_Chemical_Potential_ev-4.384
PM7_Electronigativity_ev4.384
PM7_Back_Donation_Energy_ev-0.787
PM7_Electrophilicity_ev3.0526454891994916
OPENEYE_Name(1~{Z})-~{N}-[3-[4-[3-[[2-[3-[2-[2-[3-[(~{E})-[[2-amino-3-[(~{E})-~{C}-hydroxy-~{N}-[3-[2-[2-[3-[[2-[3-[4-[3-[(~{Z})-[hydroxy-[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methylene]amino]propyl]piperazin-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propyl]carbonimidoyl]oxy-propoxy]-hydroxy-methylene]amino]propoxy]ethoxy]ethoxy]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propyl]piperazin-1-yl]propyl]-3-nitro-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzimidic acid
SMILESc1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=NCCCN3CCN(CC3)CCCNc4c(c(=O)c4=O)NCCCOCCOCCOCCCN=C(O)OCC(COC(=NCCCOCCOCCOCCCNc5c(c(=O)c5=O)NCCCN6CCN(CC6)CCCN=C(c7cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)[N+](=O)[O-])O)O)N)O
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)/C(=N/CCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCCOCCOCCOCCC/N=C(/OC[C@H](CO/C(=N/CCCOCCOCCOCCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCC/N=C(/c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)[N](=O)O)O)/O)N)O)/O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/f/h107-110H
InChI_3D1S/C79H125N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)(H,111,112)(H,113,114)/t53-,58-,59-,64+,65-,70+,71+,72-,73+,76+,77-/m1/s1
AuxInfo1/1/N:49,50,45,46,51,52,47,48,61,62,53,54,63,64,55,56,59,60,57,58,29,30,31,32,25,26,27,28,67,68,65,66,71,72,69,70,75,76,73,74,1,2,3,4,5,6,43,44,77,78,7,8,79,9,10,11,12,39,40,13,14,15,16,35,36,17,18,19,20,33,34,37,38,21,22,41,42,23,24,88,89,90,91,92,80,81,82,83,86,87,84,85,93,94,115,116,111,112,97,98,99,100,109,110,113,114,105,106,107,108,95,101,96,102,123,124,121,122,125,126,119,120,117,118,103,104/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)(54,55)(56,57)(58,59)(60,61)(62,63)(64,65)(66,67)(68,69)(70,71)(72,73)(74,75)(76,77)(78,79)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92)(93,94)(95,96)(97,98)(99,100)(101,102)(103,104)(105,106)(107,108)(109,110)(111,112,113,114)(115,116)(117,118)(119,120)(121,122)(123,124)(125,126)/gE:(1,2)(3,4)/F:m/E:m/CRV:93.5,94.5/rA:249cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNN+N+O-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;;;d13;d14;s13;s14;s15s17;s16s18;s7;s8;;;;;;;s25;s26;s27;s28;;;s33;s34;s33;s34;s35;s36;s37;s38;s39;s40;;;;;;;;;s45;s46;s47;s48;s45;s46;s49;s50;s49;s50;s51;s52;s47;s48;s51;s52;;;;;s69;s70;s71;s72;;;s77s78;w21s53;w22s54;w23s55;w24s56;s25s26s57;s27s28s58;s29s30s59;s31s32s60;s79;s13s61;s14s62;s15s63;s16s64;s9;s10;s93;s94;d17;d18;d19;d20;d93;d94;s39s41;s40s42;s21;s22;s23;s24;s33;s34;s35;s36;s37;s38;s43;s44;s11s41;s12s42;s23s77;s24s78;s65s69;s66s70;s67s71;s68s72;s73s75;s74s76;s1;s2;s3;s4;s5;s6;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s45;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;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s78;s78;s79;s88;s88;s89;s90;s91;s92;s105;s106;s107;s108;s109;s110;s111;s112;s113;s114;s115;s116;/rC:-.864,-6.4989,0;30.8864,20.4559,0;.8712,-6.5015,0;32.6215,20.4585,0;.0015,-8.0028,0;31.7518,21.9598,0;.0014,-5.9976,0;31.7517,19.9546,0;-.8683,-7.4989,0;30.882,21.4559,0;.8756,-7.5066,0;32.626,21.4636,0;.0014,6.0126,0;33.4837,7.9444,0;-.2574,6.9785,0;33.7426,6.9785,0;-.9646,5.7538,0;34.4497,8.2033,0;-1.2234,6.7197,0;34.7085,7.2373,0;.0014,-4.9976,0;31.7517,18.9546,0;14.7426,8.7106,0;18.7426,5.2465,0;;1.7348,0,0;31.7503,13.957,0;33.4851,13.957,0;0,1.0051,0;1.7348,1.0051,0;31.7503,12.9519,0;33.4851,12.9519,0;4.2367,-6.9116,0;35.987,20.8686,0;4.5838,-7.8494,0;36.3341,21.8065,0;3.2519,-6.7375,0;35.0022,20.6945,0;3.9395,-8.621,0;35.6899,22.5781,0;2.6077,-7.5091,0;34.358,21.4662,0;3.3516,-10.2693,0;35.1019,24.2264,0;.8674,-2.4976,0;32.6177,16.4546,0;12.2426,7.8445,0;21.2426,6.1125,0;.8674,3.5126,0;32.6177,10.4444,0;2.2426,7.8446,0;31.2426,6.1125,0;.8674,-3.4976,0;32.6177,17.4546,0;13.2426,7.8445,0;20.2426,6.1125,0;.8674,-1.4976,0;32.6177,15.4546,0;.8674,2.5126,0;32.6177,11.4444,0;.8674,4.5126,0;32.6177,9.4444,0;1.2426,7.8446,0;32.2426,6.1125,0;11.2426,7.8445,0;22.2426,6.1125,0;3.2426,7.8445,0;30.2426,6.1125,0;9.2426,7.8445,0;24.2426,6.1125,0;5.2426,7.8445,0;28.2426,6.1125,0;8.2426,7.8445,0;25.2426,6.1125,0;6.2426,7.8445,0;27.2426,6.1125,0;16.2426,7.8445,0;17.2426,6.1125,0;16.7426,6.9785,0;.8674,-4.4976,0;32.6177,18.4546,0;14.2426,7.8445,0;19.2426,6.1125,0;.8674,-.4976,0;32.6177,14.4546,0;.8674,1.5126,0;32.6177,12.4444,0;17.6086,7.4785,0;.8674,5.5126,0;32.6177,8.4444,0;.2426,7.8446,0;33.2426,6.1125,0;-1.7358,-7.9964,0;30.0145,21.9534,0;-1.7387,-8.9964,0;30.0116,22.9534,0;-1.4646,4.8878,0;34.9497,9.0693,0;-2.0894,7.2197,0;35.5745,6.7373,0;-2.6004,-7.4939,0;29.15,21.4509,0;2.9482,-8.4548,0;34.6986,22.4118,0;-.8647,-4.4976,0;30.8857,18.4546,0;14.2426,9.5766,0;19.2426,4.3804,0;4.234,-5.1616,0;35.9843,19.1186,0;6.0954,-6.9677,0;37.8457,20.9248,0;2.3851,-6.2388,0;34.1354,20.1958,0;3.0156,-11.2112,0;34.7659,25.1682,0;1.7409,-8.0079,0;33.4913,21.9649,0;15.7426,8.7106,0;17.7426,5.2465,0;10.2426,7.8445,0;23.2426,6.1125,0;4.2426,7.8445,0;29.2426,6.1125,0;7.2426,7.8445,0;26.2426,6.1125,0;-1.2966,-6.2482,0;30.4537,20.2053,0;1.3038,-6.2508,0;33.0541,20.2079,0;-.0007,-8.5028,0;31.7496,22.4598,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;31.5802,14.4272,0;31.2578,13.8707,0;33.9776,13.8707,0;33.6553,14.4272,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;31.2581,13.0397,0;31.5775,12.4828,0;33.6579,12.4828,0;33.9773,13.0397,0;4.7288,-6.823,0;36.4791,20.7801,0;4.9065,-8.2313,0;36.6568,22.1884,0;3.4227,-6.2675,0;35.173,20.2246,0;4.3737,-8.8691,0;36.124,22.8262,0;2.2861,-7.1263,0;34.0364,21.0833,0;3.8225,-10.4373,0;2.8806,-10.1013,0;35.5728,24.3943,0;34.631,24.0584,0;.3674,-2.4976,0;1.3674,-2.4976,0;32.1177,16.4546,0;33.1177,16.4546,0;12.2426,8.3445,0;12.2426,7.3445,0;21.2426,5.6125,0;21.2426,6.6125,0;.3674,3.5126,0;1.3674,3.5126,0;32.1177,10.4444,0;33.1177,10.4444,0;2.2426,7.3446,0;2.2426,8.3446,0;31.2426,6.6125,0;31.2426,5.6125,0;1.3674,-3.4976,0;.3674,-3.4976,0;33.1177,17.4546,0;32.1177,17.4546,0;13.2426,7.3445,0;13.2426,8.3445,0;20.2426,6.6125,0;20.2426,5.6125,0;.3674,-1.4976,0;1.3674,-1.4976,0;32.1177,15.4546,0;33.1177,15.4546,0;1.3674,2.5126,0;.3674,2.5126,0;33.1177,11.4444,0;32.1177,11.4444,0;1.3674,4.5126,0;.3674,4.5126,0;32.1177,9.4444,0;33.1177,9.4444,0;1.2426,8.3446,0;1.2426,7.3446,0;32.2426,5.6125,0;32.2426,6.6125,0;11.2426,8.3445,0;11.2426,7.3445,0;22.2426,5.6125,0;22.2426,6.6125,0;3.2426,7.3445,0;3.2426,8.3445,0;30.2426,6.6125,0;30.2426,5.6125,0;9.2426,7.3445,0;9.2426,8.3445,0;24.2426,6.6125,0;24.2426,5.6125,0;5.2426,8.3445,0;5.2426,7.3445,0;28.2426,5.6125,0;28.2426,6.6125,0;8.2426,8.3445,0;8.2426,7.3445,0;25.2426,5.6125,0;25.2426,6.6125,0;6.2426,7.3445,0;6.2426,8.3445,0;27.2426,6.6125,0;27.2426,5.6125,0;15.8095,7.5945,0;16.6756,8.0945,0;17.6756,6.3625,0;16.8095,5.8625,0;16.3095,6.7285,0;17.6086,7.9785,0;18.0416,7.2285,0;1.3004,5.7626,0;32.1847,8.1944,0;-.0074,8.2776,0;33.4926,5.6795,0;-.8647,-3.9976,0;30.8857,17.9546,0;13.7426,9.5766,0;19.7426,4.3804,0;4.6667,-4.9109,0;36.417,18.8679,0;6.5295,-7.2158,0;38.2799,21.1729,0;2.3844,-5.7388,0;34.1347,19.6958,0;3.3394,-11.5921,0;35.0897,25.5492,0;
DuplicatesDB02572_s0_p0_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02572_s0_p0_t0.sdf