CompChem-Database: details for selected entry

DB04210_s0_p0_t1 (4519)

FormulaC50H74N10O20
MW1135.19
InChIKeyWWGXKLSKKKQRMN-YTRNZQFENA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms154
Number_Heavy_Atoms80
Number_Rings7
Number_Bonds160
Rotat_Bonds36
Unbranched_Chain4
Chiral_Centers10
ONatoms30
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors20
Lipinski_HB_Donors14
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-3.98
logP-1.8516
PSA422.16
MR296.808
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-257.55233
PM7_Total_Energy_ev-14885.8569
PM7_Electronic_Energy_ev-226680.67412
PM7_Dipole_Debye29.51926
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.671
PM7_LUMO_Energy_ev-5.579
PM7_COSMO_Area_square_ang932.97
PM7_COSMO_Volue_cubic_ang1315.54
PM7_Electron_Affinity_ev5.579
PM7_Ionization_Energy_ev10.671
PM7_Energy_Gap_ev5.092
PM7_Global_Hardness_ev2.546
PM7_Global_Softness_ev0.3927729772191673
PM7_Chemical_Potential_ev-8.125
PM7_Electronigativity_ev8.125
PM7_Back_Donation_Energy_ev-0.6365
PM7_Electrophilicity_ev12.964576787117046
OPENEYE_Name3-nitro-~{N}-[3-[4-[3-[[2-[3-[4-[3-[[3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]amino]propyl]piperazin-4-ium-1-yl]propylamino]-3,4-dioxo-cyclobuten-1-yl]amino]propyl]piperazin-1-ium-1-yl]propyl]-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide
SMILESc1c(cc(cc1N(=O)=O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCC[NH+]3CCN(CC3)CCCNc4c(c(=O)c4=O)NCCCN5CC[NH+](CC5)CCCNC(=O)c6cc(cc(c6)OC7C(C(C(C(O7)CO)O)O)O)N(=O)=O
Canonical_SMILESOC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)NCCC[N@@H+]2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCCN2CC[N@H+](CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/p+2/fC50H74N10O20/h53-54,57-58H/q+2
InChI_3D1S/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/p+2/t35-,36-,39-,40+,43+,44+,45+,46-,49-,50+/m1/s1
AuxInfo1/1/N:39,40,41,42,45,46,47,48,43,44,49,50,19,20,21,22,23,24,25,26,1,2,3,4,5,6,37,38,7,8,9,10,11,12,33,34,13,14,29,30,15,16,27,28,31,32,17,18,35,36,53,54,55,56,51,52,59,60,57,58,77,78,73,74,61,62,71,72,75,76,63,64,65,66,67,68,79,80,69,70/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)(73,74,75,76)(77,78)(79,80)/gE:(1,2)/F:m/E:m/CRV:59.5,60.5/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;;d13;s13;s14s15;s7;s8;;;;;s19;s20;s21;s22;;;s27;s28;s27;s28;s29;s30;s31;s32;s33;s34;;;;;s39;s40;s39;s40;s41;s42;s41;s42;s19s20s43;s21s22s44;s13s45;s14s46;s17s47;s18s48;s9;s10;s23s24s49;s25s26s50;d15;d16;d17;d18;d57;d57;d58;d58;s33s35;s34s36;s27;s28;s29;s30;s31;s32;s37;s38;s11s35;s12s36;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s53;s54;s55;s56;s59;s60;s71;s72;s73;s74;s75;s76;s77;s78;/rC:-3.4827,6.6756,0;11.4157,-2.4794,0;-4.8114,5.5597,0;10.2998,-1.1507,0;-5.1135,7.2682,0;12.0083,-.8486,0;-3.8216,5.7347,0;10.4748,-2.1406,0;-4.1237,7.4432,0;12.1833,-1.8385,0;-5.4624,6.3255,0;11.0657,-.4997,0;.0014,-4.9976,0;-.2574,-5.9635,0;-.9646,-4.7388,0;-1.2234,-5.7047,0;-3.1773,4.9699,0;9.71,-2.7848,0;;1.7348,0,0;4.7402,-5.9622,0;4.7402,-7.697,0;0,1.0051,0;1.7348,1.0051,0;5.7453,-5.9622,0;5.7453,-7.697,0;-7.6496,3.705,0;8.4452,1.6874,0;-8.5193,4.1987,0;8.9389,2.5571,0;-6.7843,4.2064,0;8.9465,.8221,0;-8.5237,5.2039,0;9.944,2.5615,0;-6.7887,5.2115,0;9.9517,.8266,0;-9.1359,6.8433,0;11.5835,3.1738,0;.8674,-2.4976,0;2.2426,-6.8296,0;-.9043,3.6158,0;8.356,-5.0578,0;.8674,-1.4976,0;3.2426,-6.8296,0;.8674,-3.4976,0;1.2426,-6.8296,0;-1.5486,4.3806,0;9.1208,-4.4136,0;-.2601,2.851,0;7.5912,-5.7021,0;.8674,-.4976,0;4.2426,-6.8296,0;.8674,-4.4976,0;.2426,-6.8296,0;-2.1928,5.1454,0;9.8856,-3.7693,0;-3.7807,8.3825,0;13.1227,-2.1814,0;.8674,1.5126,0;6.2528,-6.8296,0;-1.4646,-3.8728,0;-2.0894,-6.2047,0;-3.5175,4.0295,0;8.7697,-2.4446,0;-4.4228,9.1492,0;-2.7958,8.5552,0;13.8894,-1.5394,0;13.2954,-3.1664,0;-7.6584,5.7154,0;10.4556,1.6963,0;-6.5201,2.3683,0;7.1085,.5579,0;-9.1074,2.5505,0;7.2906,3.1452,0;-5.8001,4.3834,0;9.1235,-.1621,0;-9.4858,7.7801,0;12.5203,3.5236,0;-6.4471,6.1514,0;10.8916,.485,0;-2.9904,6.7626,0;11.5028,-2.9718,0;-4.9808,5.0892,0;9.8294,-.9813,0;-5.434,7.652,0;12.3921,-.5282,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.27,-5.792,0;4.8265,-5.4697,0;4.8265,-8.1894,0;4.27,-7.8671,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6575,-5.4699,0;6.2144,-5.7893,0;6.2144,-7.8698,0;5.6575,-8.1892,0;-7.9689,3.3203,0;8.0604,2.0068,0;-9.0121,4.2829,0;9.023,3.05,0;-6.6121,3.7369,0;8.4771,.65,0;-9.0155,5.1139,0;9.8541,3.0534,0;-6.2961,5.1259,0;9.8661,.3339,0;-9.6043,6.6684,0;-8.6675,7.0182,0;11.4085,3.6422,0;11.7584,2.7054,0;1.3674,-2.4976,0;.3674,-2.4976,0;2.2426,-7.3296,0;2.2426,-6.3296,0;-.5219,3.9379,0;-1.2867,3.2937,0;8.6781,-5.4402,0;8.0338,-4.6754,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.2426,-6.3296,0;3.2426,-7.3296,0;1.3674,-3.4976,0;.3674,-3.4976,0;1.2426,-7.3296,0;1.2426,-6.3296,0;-1.931,4.0585,0;-1.1662,4.7027,0;8.7986,-4.0312,0;9.4429,-4.796,0;.1223,3.1731,0;-.6425,2.5289,0;7.9133,-6.0845,0;7.269,-5.3197,0;1.3004,-4.7476,0;-.0074,-7.2626,0;-2.0227,5.6156,0;10.3558,-3.9394,0;1.1895,1.895,0;6.6352,-7.1517,0;-6.6895,1.8979,0;6.6381,.7273,0;-9.5992,2.4605,0;7.2007,3.637,0;-5.4774,4.0015,0;8.7416,-.4848,0;-9.9789,7.8628,0;12.603,4.0167,0;
DuplicatesDB04210_s0_p0_t1;DB04210_s0_p7_t0;DB04210_s0_p7_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04210_s0_p0_t1.sdf