CompChem-Database: details for selected entry

DB15136 (12261)

FormulaC44H70O23
MW967.02
InChIKeyHELXLJCILKEWJH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms67
Number_Rings8
Number_Bonds144
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers26
ONatoms23
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors22
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-2.05
logP-5.1139
PSA374.13
MR220.639
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-995.72475
PM7_Total_Energy_ev-13140.61403
PM7_Electronic_Energy_ev-187235.30815
PM7_Dipole_Debye3.98328
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.495
PM7_LUMO_Energy_ev0.345
PM7_COSMO_Area_square_ang753.05
PM7_COSMO_Volue_cubic_ang1104.43
PM7_Electron_Affinity_ev-0.345
PM7_Ionization_Energy_ev9.495
PM7_Energy_Gap_ev9.84
PM7_Global_Hardness_ev4.92
PM7_Global_Softness_ev0.2032520325203252
PM7_Chemical_Potential_ev-4.575
PM7_Electronigativity_ev4.575
PM7_Back_Donation_Energy_ev-1.23
PM7_Electrophilicity_ev2.1270960365853657
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILESC1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)(C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3
InChI_3D1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
AuxInfo1/0/N:2,40,39,5,7,6,11,9,10,8,4,42,43,41,44,12,1,28,29,27,30,13,14,20,21,19,22,16,17,15,24,25,23,18,26,32,33,31,34,3,38,36,37,35,61,62,60,63,54,55,53,56,51,52,50,58,59,57,45,47,48,46,49,65,66,64,67/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;;;s15;s16;s17;s18;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s36;s38;s27;s28;s29;s30;d3;s27s31;s28s32;s29s33;s30s34;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s41;s42;s43;s44;s3s31;s18s32;s26s33;s34s35;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.0573,7.6431,0;4.9693,8.0534,0;.5734,3.2096,0;3.8799,6.6533,0;-.4255,5.2869,0;1.5552,7.5859,0;2.5673,4.7418,0;2.2049,8.3524,0;-.0828,4.3277,0;3.2207,5.5125,0;.2336,6.0662,0;2.4352,7.366,0;1.5748,4.9202,0;1.8898,6.6435,0;;2.2,15.1704,0;-1.2693,10.4966,0;4.7937,11.5302,0;-.8675,.4975,0;3.0692,15.6649,0;-1.2631,11.4966,0;5.6551,11.0222,0;.8675,.4975,0;2.1879,14.1704,0;-.4094,9.9862,0;3.9202,11.0433,0;-.8675,1.5027,0;3.935,15.1544,0;-.388,11.9912,0;5.6429,10.0171,0;.8675,1.5027,0;3.0538,13.6598,0;.4657,10.4808,0;3.908,10.0382,0;3.1939,8.17,0;.9192,4.1479,0;2.8841,6.4601,0;1.2319,5.8792,0;1.7827,3.6437,0;.5829,5.1185,0;-2.5903,1.1954,0;5.6568,14.8415,0;-1.5031,13.3398,0;7.3693,10.3035,0;-.412,3.0398,0;0,2.0104,0;3.9317,14.1492,0;.4809,11.4858,0;4.7693,9.52,0;1.1236,-1.3417,0;.4736,14.884,0;-1.8845,8.8583,0;-1.4629,-1.1481,0;1.954,17.0136,0;-2.9886,11.2052,0;6.2704,12.6605,0;2.5912,.7997,0;1.8364,13.2342,0;.2256,9.2136,0;-3.5748,1.0198,0;6.6407,14.6627,0;-2.1404,14.1105,0;8.3558,10.4671,0;1.2132,2.441,0;3.6865,12.8854,0;2.193,10.762,0;3.5509,9.1041,0;5.3749,7.761,0;5.0196,8.5508,0;3.9142,6.1544,0;4.3791,6.6261,0;-.7452,5.6714,0;-.8598,5.0391,0;1.2361,7.9709,0;1.1204,7.3389,0;2.3945,4.2726,0;2.9992,4.4899,0;2.3792,8.821,0;1.7734,8.605,0;-.5756,4.2433,0;-.0847,3.8277,0;3.5398,5.1276,0;3.6554,5.7595,0;.4085,6.5346,0;-.1979,6.3188,0;2.1145,7.7496,0;2.0165,7.0927,0;1.8979,5.3017,0;2.056,6.1719,0;-.321,-.3833,0;2.0328,15.6416,0;-1.761,10.5875,0;5.1194,11.9096,0;-1.36,.5838,0;3.3937,16.0453,0;-1.4302,11.9678,0;6.1465,10.9299,0;1.0376,.0273,0;1.6965,14.2627,0;-.735,9.6067,0;3.7558,11.5155,0;-1.0404,1.9719,0;4.1094,15.623,0;-.0646,12.3725,0;5.81,9.5459,0;1.3597,1.4149,0;2.7282,13.2804,0;.6315,10.009,0;3.4169,10.1319,0;1.5306,3.212,0;2.0348,4.0755,0;2.2145,3.3916,0;.2025,5.443,0;.9633,4.794,0;.2584,4.7381,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.7462,15.3334,0;5.5674,14.3495,0;-1.8885,13.0212,0;-1.1178,13.6585,0;7.2875,10.7967,0;7.4511,9.8102,0;.9521,-1.8113,0;.1561,15.2702,0;-2.3778,8.7765,0;-1.9551,-1.2359,0;2.1284,17.4822,0;-3.3072,11.5905,0;6.7636,12.7423,0;2.9122,.4164,0;2.1539,12.848,0;.7189,9.2955,0;-3.7449,.5497,0;6.9641,15.044,0;-2.6334,14.0272,0;8.5316,10.9352,0;
DuplicatesDB15136
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15136.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15136.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15136.sdf