CompChem-Database: details for selected entry

DB06750 (6080)

FormulaC42H72O14
MW801.02
InChIKeyYURJSTAIMNSZAE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms56
Number_Rings6
Number_Bonds133
Rotat_Bonds20
Unbranched_Chain3
Chiral_Centers21
ONatoms14
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors14
Lipinski_HB_Donors10
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP2.23
logP1.1198
PSA239.22
MR205.806
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-656.58073
PM7_Total_Energy_ev-10265.58755
PM7_Electronic_Energy_ev-138714.1944
PM7_Dipole_Debye4.54001
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.054
PM7_LUMO_Energy_ev1.03
PM7_COSMO_Area_square_ang703.46
PM7_COSMO_Volue_cubic_ang999.64
PM7_Electron_Affinity_ev-1.03
PM7_Ionization_Energy_ev9.054
PM7_Energy_Gap_ev10.084
PM7_Global_Hardness_ev5.042
PM7_Global_Softness_ev0.19833399444664815
PM7_Chemical_Potential_ev-4.012
PM7_Electronigativity_ev4.012
PM7_Back_Donation_Energy_ev-1.2605
PM7_Electrophilicity_ev1.5962062673542246
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)(C)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
InChI_3D1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
AuxInfo1/0/N:30,31,35,36,32,33,34,37,38,1,3,4,41,6,5,7,8,39,40,2,12,14,15,22,23,9,13,10,18,19,16,17,20,21,11,24,25,29,26,27,28,42,53,54,46,45,49,50,47,48,51,52,55,43,44,56/E:(1,2)(3,4)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;;s7;;;s3s10;s4;s7s10;s8s11;;;s16;s17;s16;s17;s18;s19;s20;s21;s6s9s11;s5s10;s8s9s27;s11s13;s2;s2;s26;s27;s28;s29;s29;;s1;s22;s23;s38;s12s37s41;s22s24;s23s25;s13;s14;s16;s17;s18;s19;s20;s21;s39;s40;s15s24;s25s42;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-5.9418,8.9051,0;-5.9391,9.9051,0;-2.4842,5.7425,0;3.7607,6.3787,0;-2.1418,4.7922,0;2.7723,6.5636,0;.8052,6.9266,0;.829,4.2606,0;1.1412,5.977,0;-.8437,6.3336,0;2.4654,4.8454,0;-1.8344,6.5194,0;4.1004,5.4322,0;-.1911,7.1046,0;1.8182,4.0831,0;;-5.8423,3.6897,0;-.8675,.4975,0;-6.6111,4.3292,0;.8675,.4975,0;-4.9021,4.0302,0;-.8675,1.5027,0;-6.4379,5.3194,0;.8675,1.5027,0;-4.7288,5.0204,0;2.1269,5.7924,0;-.5013,5.3834,0;.4886,5.206,0;3.4516,4.6706,0;-5.0718,10.4029,0;-6.8039,10.4074,0;1.4779,5.0316,0;-.4171,4.3869,0;.1499,6.1469,0;2.8479,3.028,0;4.9625,3.7876,0;-2.8453,8.2631,0;-5.077,8.4029,0;-2.5903,1.1954,0;-6.6167,6.3033,0;-4.2123,7.9006,0;-3.3476,7.3983,0;0,2.0104,0;-5.4959,5.67,0;5.6207,6.2988,0;.4123,8.7473,0;1.1236,-1.3417,0;-4.9668,2.1744,0;-1.4629,-1.1481,0;-7.4812,2.8109,0;2.5912,.7997,0;-3.9021,4.0306,0;-3.5748,1.0198,0;-6.7955,7.2872,0;1.2132,2.441,0;-3.8499,6.5336,0;-6.3754,8.6563,0;-2.8056,6.1255,0;-2.9177,5.4932,0;4.2537,6.4623,0;3.7649,6.8787,0;-2.6122,4.6227,0;-1.9723,4.3218,0;2.9463,7.0323,0;2.3399,6.8147,0;1.2982,7.0101,0;.8075,7.4266,0;.3363,4.1754,0;.8274,3.7606,0;1.4664,6.3568,0;-1.1678,5.9528,0;2.788,5.2274,0;-1.6602,6.9881,0;4.4193,5.0471,0;-.6232,7.3562,0;2.25,3.831,0;-.321,-.3833,0;-6.2246,3.3674,0;-1.36,.5838,0;-7.0814,4.4992,0;1.0376,.0273,0;-4.8156,3.5378,0;-1.0404,1.9719,0;-6.9379,5.3178,0;1.3597,1.4149,0;-4.2591,4.8491,0;-4.8229,9.9692,0;-5.3207,10.8365,0;-4.6381,10.6517,0;-6.5527,10.8397,0;-7.055,9.975,0;-7.2362,10.6585,0;1.8582,4.7071,0;1.0975,5.3562,0;1.1533,4.6513,0;-.9153,4.3448,0;.0811,4.429,0;-.375,3.8887,0;.6204,6.3163,0;-.3205,5.9776,0;-.0194,6.6174,0;2.3786,3.2004,0;3.3173,2.8555,0;2.6755,2.5587,0;4.7102,3.3559,0;5.2148,4.2193,0;5.3942,3.5353,0;-3.2777,8.5142,0;-2.5942,8.6954,0;-2.413,8.0119,0;-4.8259,8.8352,0;-5.3282,7.9705,0;-2.5025,.7032,0;-2.6781,1.6877,0;-7.1086,6.2139,0;-6.1247,6.3927,0;-3.9612,8.333,0;-4.4635,7.4682,0;6.0523,6.0465,0;.0921,9.1313,0;.9521,-1.8113,0;-5.2167,1.7413,0;-1.9551,-1.2359,0;-7.9812,2.8092,0;2.9122,.4164,0;-3.6519,3.5976,0;-3.7449,.5497,0;-7.2662,7.4557,0;
DuplicatesDB06750
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06750.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06750.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06750.sdf