CompChem-Database: details for selected entry

DB13912 (11689)

FormulaC55H59N5O20
MW1110.09
InChIKeyWTIJXIZOODAMJT-ZXUZYZMCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds147
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers8
ONatoms25
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors12
Lipinski_HB_Donors9
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP3.33
logP5.7179
PSA354.89
MR283.277
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-649.96392
PM7_Total_Energy_ev-14386.48176
PM7_Electronic_Energy_ev-177773.17818
PM7_Dipole_Debye1.94497
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.814
PM7_LUMO_Energy_ev-1.125
PM7_COSMO_Area_square_ang1006.88
PM7_COSMO_Volue_cubic_ang1276.93
PM7_Electron_Affinity_ev1.125
PM7_Ionization_Energy_ev8.814
PM7_Energy_Gap_ev7.689
PM7_Global_Hardness_ev3.8445
PM7_Global_Softness_ev0.2601118480946807
PM7_Chemical_Potential_ev-4.9695
PM7_Electronigativity_ev4.9695
PM7_Back_Donation_Energy_ev-0.961125
PM7_Electrophilicity_ev3.211852028872415
OPENEYE_Name[(3~{S},4~{R},5~{S},6~{S})-5-hydroxy-6-[4-hydroxy-3-[[5-[[4-hydroxy-7-[(2~{S},3~{S},4~{R},5~{S})-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1~{H}-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromen-3-yl]carbamoyl]-4-methyl-1~{H}-pyrrole-3-carbonyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate
SMILESc1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c[nH]c(c3C)C(=O)Nc4c(c5ccc(c(c5oc4=O)C)OC6C(C(C(C(O6)(C)C)OC)OC(=O)c7ccc([nH]7)C)O)O)O)C)OC8C(C(C(C(O8)(C)C)OC)OC(=O)c9ccc([nH]9)C)O
Canonical_SMILESCO[C@H]1[C@H](OC(=O)c2ccc([nH]2)C)[C@H](O)[C@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1c[nH]c(c1C)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O[C@H]1OC(C)(C)[C@H]([C@@H]([C@@H]1O)OC(=O)c1ccc([nH]1)C)OC
InChI1/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/f/h59-60H
InChI_3D1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m0/s1
AuxInfo1/1/N:48,49,45,46,47,50,51,52,53,54,55,7,8,1,2,5,6,3,4,9,23,24,13,14,15,10,11,12,20,21,18,19,22,27,28,25,26,37,38,16,17,35,36,39,40,31,32,33,34,29,30,41,42,43,44,56,57,58,59,60,71,72,73,74,63,64,65,66,61,62,79,80,75,76,67,68,77,78,69,70/E:(6,7)(8,9)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;;s1;s2;d9;s12;;;d10s14;d11s15;s3d14;s4d15;d5;d6;d13;d7;d8;s10;s11;d25;d26;s27;s28;s12;s22;s20;s21;;;s35;s36;s35;s36;s37;s38;s39;s40;s13;s14;s15;s23;s24;s43;s43;s44;s44;;;s9s22;s20s23;s21s24;s27s31;s28s32;d29;d30;d31;d32;d33;d34;s16s29;s17s30;s41s43;s42s44;s25;s26;s37;s38;s18s41;s19s42;s33s35;s34s36;s39s54;s40s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s35;s36;s37;s38;s39;s40;s41;s42;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s57;s58;s59;s60;s71;s72;s73;s74;/rC:-7.8564,4.6832,0;-18.0667,9.6029,0;-6.9055,4.3717,0;-19.0191,9.2959,0;;-26.1375,5.5841,0;1.0015,0,0;-27.139,5.5832,0;-11.6637,9.4906,0;-8.0687,5.6605,0;-17.3206,8.9371,0;-11.3504,8.541,0;-12.1596,7.9508,0;-6.3622,6.03,0;-18.4839,7.635,0;-7.3216,6.3356,0;-17.528,7.9518,0;-6.1585,5.045,0;-19.2276,8.3121,0;-.3065,.9518,0;-25.8319,6.5362,0;-12.9724,8.5361,0;1.3133,.9518,0;-27.4517,6.5347,0;-9.0217,5.9681,0;-16.3687,9.2485,0;-9.2354,6.9515,0;-15.6178,8.5786,0;-8.4883,7.6266,0;-15.8253,7.5933,0;-10.3984,8.235,0;-13.9224,8.224,0;-1.2577,1.2604,0;-24.881,6.8457,0;-3.1306,2.7786,0;-23.0095,8.3656,0;-3.9165,3.397,0;-22.0102,8.3273,0;-3.2674,1.788,0;-23.4811,9.2474,0;-4.8487,3.0209,0;-21.4771,9.1795,0;-4.1996,1.4119,0;-22.948,10.0996,0;-12.1566,6.9509,0;-5.6191,6.6992,0;-18.6916,6.6568,0;2.2648,1.2595,0;-28.4034,6.8416,0;-5.4962,.2366,0;-3.6685,.5646,0;-22.5901,11.8126,0;-23.8758,10.4728,0;-2.6946,-.9017,0;-25.5257,11.0865,0;-12.6641,9.4922,0;.5008,1.5426,0;-26.6397,7.1263,0;-10.1874,7.2575,0;-14.6677,8.8907,0;-8.6989,8.6042,0;-15.0802,6.9263,0;-9.6574,8.9064,0;-14.1272,7.2452,0;-2.0006,.591,0;-24.1375,6.177,0;-7.5273,7.3185,0;-16.7838,7.2776,0;-4.995,2.0265,0;-21.9433,10.07,0;-9.7627,5.2966,0;-16.164,10.2273,0;-2.6131,4.5647,0;-22.3781,6.6164,0;-5.2082,4.7336,0;-20.1794,8.0054,0;-1.466,2.2385,0;-24.6735,7.824,0;-2.9029,.0763,0;-24.7822,10.4177,0;-8.2277,4.3483,0;-17.9633,10.0921,0;-6.8021,3.8826,0;-19.3904,9.6308,0;-.2944,-.4041,0;-25.8427,5.1803,0;1.2949,-.4049,0;-27.432,5.1781,0;-11.3704,9.8955,0;-2.8952,3.2197,0;-22.9406,7.8703,0;-4.1808,3.8214,0;-21.5468,8.1393,0;-2.7678,1.8061,0;-23.8746,8.939,0;-5.3485,3.0057,0;-21.0817,9.4856,0;-12.6566,6.9493,0;-11.6566,6.9524,0;-12.155,6.4509,0;-5.9537,7.0707,0;-5.2845,6.3277,0;-5.2476,7.0338,0;-19.1807,6.7607,0;-18.2025,6.553,0;-18.7954,6.1677,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-28.25,7.3174,0;-28.5568,6.3657,0;-28.8793,6.995,0;-5.832,.607,0;-5.1604,-.1339,0;-5.8666,-.0993,0;-3.2449,.8302,0;-4.0922,.2991,0;-3.403,.141,0;-22.1007,11.7104,0;-23.0795,11.9149,0;-22.4879,12.3021,0;-23.6892,10.9367,0;-24.0624,10.009,0;-24.3396,10.6594,0;-3.1836,-1.0059,0;-2.2055,-.7976,0;-2.5904,-1.3907,0;-25.1913,11.4582,0;-25.86,10.7148,0;-25.8974,11.4209,0;-12.9581,9.8966,0;.5,2.0426,0;-26.6394,7.6263,0;-10.558,6.9218,0;-14.5654,9.3801,0;-10.2387,5.4496,0;-15.689,10.3834,0;-2.7158,5.0541,0;-22.0073,6.281,0;
DuplicatesDB13912
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13912.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13912.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13912.sdf