CompChem-Database: details for selected entry

DB02903_s0_p0_t1 (3180)

FormulaC63H94N15O26
MW1477.52
InChIKeyHQTVCYHBYUXJDJ-UZCKWGRRNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms198
Number_Heavy_Atoms104
Number_Rings8
Number_Bonds205
Rotat_Bonds52
Unbranched_Chain4
Chiral_Centers10
ONatoms41
HB_Donor19
HB_Acceptor20
OpenEye_HB_Donors21
OpenEye_HB_Acceptors24
Lipinski_HB_Donors19
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-7.76
logP-3.6877
PSA598.62
MR383.43
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-165.44005
PM7_Total_Energy_ev-19441.63666
PM7_Electronic_Energy_ev-312040.04186
PM7_Dipole_Debye35.75671
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.178
PM7_LUMO_Energy_ev-6.805
PM7_COSMO_Area_square_ang1189
PM7_COSMO_Volue_cubic_ang1727.62
PM7_Electron_Affinity_ev6.805
PM7_Ionization_Energy_ev13.178
PM7_Energy_Gap_ev6.373
PM7_Global_Hardness_ev3.1865
PM7_Global_Softness_ev0.3138239447669857
PM7_Chemical_Potential_ev-9.9915
PM7_Electronigativity_ev9.9915
PM7_Back_Donation_Energy_ev-0.796625
PM7_Electrophilicity_ev15.664533539934096
OPENEYE_Name[2-[(~{E})-~{C}-hydroxy-~{N}-[2-[[2-[3-[4-[3-[(~{Z})-[hydroxy-[3-nitro-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methylene]amino]propyl]piperazin-1-ium-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]ethyl]carbonimidoyl]oxy-1-[[(~{E})-~{C}-hydroxy-~{N}-[2-[[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-ium-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]ethyl]carbonimidoyl]oxymethyl]ethyl]ammonium
SMILESc1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=NCCCN3CC[NH+](CC3)CCCNc4c(c(=O)c4=O)NCCN=C(O)OCC(COC(=NCCNc5c(c(=O)c5=O)NCCC[NH+]6CCN(CC6)CCCN=C(c7cc(cc(c7)OC8C(C(C(C(O8)CO)O)O)O)N(=O)=O)O)O)[NH3+])O
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)/C(=N/CCCN2CC[N@H+](CC2)CCCNC2=C(C(=O)C2=O)NCC/N=C(/OC[C@@H](CO/C(=N/CCNC2=C(C(=O)C2=O)NCCC[N@@H+]2CCN(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)[NH3+])O)/O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/p+3/fC63H94N15O26/h64,73-74,91-94H/q+3
InChI_3D1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/p+3/t37-,42-,43-,48-,49+,54+,55+,56+,57-,60-,61+/m1/s1
AuxInfo1/1/N:47,48,45,46,55,56,49,50,57,58,51,52,59,60,53,54,29,30,31,32,25,26,27,28,1,2,3,4,5,6,43,44,61,62,7,8,63,9,10,11,12,39,40,13,14,15,16,35,36,17,18,19,20,33,34,37,38,21,22,41,42,23,24,78,70,71,72,73,64,65,66,67,76,77,68,69,74,75,99,100,95,96,79,80,81,82,93,94,97,98,89,90,91,92,83,84,85,86,103,104,101,102,87,88/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)(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)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92)(93,94)(95,96,97,98)(99,100)(101,102)(103,104)/gE:(1,2)(3,4)/F:m/E:m/CRV:77.5,78.5/rA:198cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+N+N+OOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s45;s46;s47;s48;s51;s52;s47;s48;;;s61s62;w21s49;w22s50;w23s51;w24s52;s25s26s53;s27s28s54;s13s55;s14s56;s15s57;s16s58;s9;s10;s29s30s59;s31s32s60;s63;d17;d18;d19;d20;d74;d74;d75;d75;s39s41;s40s42;s21;s22;s23;s24;s33;s34;s35;s36;s37;s38;s43;s44;s11s41;s12s42;s23s61;s24s62;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;s70;s71;s72;s73;s76;s77;s78;s78;s78;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;/rC:-.864,-6.4989,0;-4.3055,17.5932,0;.8712,-6.5015,0;-5.1708,19.0971,0;.0015,-8.0028,0;-3.4358,19.0946,0;.0014,-5.9976,0;-5.1723,18.0919,0;-.8683,-7.4989,0;-3.4373,18.0894,0;.8756,-7.5066,0;-4.3026,19.6036,0;-3.1773,4.9699,0;-14.7098,10.4446,0;-3.9976,5.5419,0;-15.2818,9.6244,0;-3.7493,4.1496,0;-15.53,11.0166,0;-4.5696,4.7216,0;-16.102,10.1964,0;.0014,-4.9976,0;-6.0383,17.5919,0;-7.1697,8.5314,0;-12.1096,6.6348,0;;1.7348,0,0;-10.3657,15.092,0;-11.2331,16.5943,0;0,1.0051,0;1.7348,1.0051,0;-11.2361,14.5894,0;-12.1035,16.0918,0;4.2367,-6.9116,0;-6.4984,22.2168,0;4.5838,-7.8494,0;-5.8597,22.9863,0;3.2519,-6.7375,0;-6.1568,21.2769,0;3.9395,-8.621,0;-4.8694,22.8142,0;2.6077,-7.5091,0;-5.1664,21.1048,0;3.3516,-10.2693,0;-3.1479,23.1292,0;.8674,-2.4976,0;-8.6364,17.0919,0;-.9043,3.6158,0;-13.0449,12.5009,0;.8674,-3.4976,0;-7.7703,17.5919,0;-6.0538,7.2068,0;-13.2255,7.9595,0;.8674,-1.4976,0;-9.5024,16.5919,0;-1.5486,4.3806,0;-13.3851,11.5605,0;-5.1135,6.8666,0;-14.1659,8.2997,0;-.2601,2.851,0;-12.7047,13.4412,0;-8.8749,8.2274,0;-10.4045,6.9389,0;-9.6397,7.5831,0;.8674,-4.4976,0;-6.9043,18.0919,0;-6.9942,7.547,0;-12.2852,7.6193,0;.8674,-.4976,0;-10.3684,16.0919,0;-2.1928,5.1454,0;-13.7253,10.6202,0;-4.1731,6.5263,0;-15.1062,8.6399,0;-1.7358,-7.9964,0;-2.5727,17.5869,0;.8674,1.5126,0;-12.1093,15.0868,0;-10.2839,8.3479,0;-3.5738,3.1652,0;-15.7056,12.0011,0;-5.554,4.5461,0;-17.0865,10.0208,0;-1.7387,-8.9964,0;-2.6004,-7.4939,0;-1.7052,18.0844,0;-2.5756,16.5869,0;2.9482,-8.4548,0;-4.5177,21.8726,0;-.8647,-4.4976,0;-6.0383,16.5919,0;-6.4049,9.1757,0;-12.8744,5.9906,0;4.234,-5.1616,0;-8.0126,21.3395,0;6.0954,-6.9677,0;-7.3791,23.8546,0;2.3851,-6.2388,0;-6.1553,20.2769,0;3.0156,-11.2112,0;-2.1643,23.3091,0;1.7409,-8.0079,0;-4.3011,20.6036,0;-8.1101,8.8717,0;-11.1693,6.2946,0;-1.2966,-6.2482,0;-4.3062,17.0932,0;1.3038,-6.2508,0;-5.6042,19.3465,0;-.0007,-8.5028,0;-3.0017,19.3427,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-9.8734,15.1797,0;-10.1942,14.6223,0;-11.5541,16.9777,0;-10.911,16.9768,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-10.914,14.207,0;-11.556,14.2051,0;-12.5962,16.0069,0;-12.2736,16.562,0;4.7288,-6.823,0;-6.8211,22.5987,0;4.9065,-8.2313,0;-5.6903,23.4568,0;3.4227,-6.2675,0;-6.6491,21.1898,0;4.3737,-8.8691,0;-4.8716,23.3142,0;2.2861,-7.1263,0;-5.3372,20.6349,0;3.8225,-10.4373,0;2.8806,-10.1013,0;-3.2379,23.621,0;-3.058,22.6373,0;.3674,-2.4976,0;1.3674,-2.4976,0;-8.3864,16.6589,0;-8.8864,17.525,0;-.5219,3.9379,0;-1.2867,3.2937,0;-13.5151,12.671,0;-12.5747,12.3308,0;1.3674,-3.4976,0;.3674,-3.4976,0;-8.0203,18.025,0;-7.5203,17.1589,0;-6.2239,6.7366,0;-5.8837,7.6769,0;-13.0554,8.4297,0;-13.3956,7.4893,0;.3674,-1.4976,0;1.3674,-1.4976,0;-9.2524,16.1589,0;-9.7524,17.025,0;-1.1662,4.7027,0;-1.931,4.0585,0;-12.9149,11.3904,0;-13.8553,11.7306,0;-4.9434,7.3367,0;-5.2836,6.3964,0;-14.336,7.8295,0;-13.9958,8.7699,0;.1223,3.1731,0;-.6425,2.5289,0;-13.1748,13.6113,0;-12.2345,13.2711,0;-8.5527,7.845,0;-9.197,8.6098,0;-10.7266,7.3213,0;-10.0823,6.5565,0;-9.3175,7.2007,0;-2.0227,5.6156,0;-13.4032,10.2378,0;-3.7907,6.8485,0;-15.4886,8.3178,0;1.1895,1.895,0;-12.6015,15.1746,0;-9.9015,8.6701,0;-10.6663,8.0258,0;-10.6061,8.7303,0;-.8647,-3.9976,0;-6.4713,16.3419,0;-5.9347,9.0056,0;-13.3446,6.1607,0;4.6667,-4.9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DuplicatesDB02903_s0_p0_t1;DB02903_s0_p7_t0;DB02903_s0_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02903_s0_p0_t1.sdf