CompChem-Database: details for selected entry

DB06748 (6078)

FormulaC53H90O22
MW1079.28
InChIKeyNODILNFGTFIURN-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms75
Number_Rings8
Number_Bonds172
Rotat_Bonds29
Unbranched_Chain3
Chiral_Centers29
ONatoms22
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors22
Lipinski_HB_Donors14
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP0.74
logP-1.5635
PSA357.06
MR263.442
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-993.04381
PM7_Total_Energy_ev-14221.50029
PM7_Electronic_Energy_ev-212805.79006
PM7_Dipole_Debye6.61403
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.662
PM7_LUMO_Energy_ev0.708
PM7_COSMO_Area_square_ang867.78
PM7_COSMO_Volue_cubic_ang1302.09
PM7_Electron_Affinity_ev-0.708
PM7_Ionization_Energy_ev8.662
PM7_Energy_Gap_ev9.37
PM7_Global_Hardness_ev4.685
PM7_Global_Softness_ev0.21344717182497333
PM7_Chemical_Potential_ev-3.977
PM7_Electronigativity_ev3.977
PM7_Back_Donation_Energy_ev-1.17125
PM7_Electrophilicity_ev1.6879966915688367
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},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-[[(2~{S},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
InChI_3D1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
AuxInfo1/0/N:40,41,45,46,42,43,44,47,48,1,4,3,5,52,8,7,6,9,49,50,10,51,2,14,16,17,29,31,30,11,12,15,13,18,22,24,23,19,20,21,25,26,27,28,32,33,34,35,39,36,37,38,53,70,71,58,59,60,64,66,65,61,62,63,67,68,69,54,74,55,57,56,72,73,75/E:(1,2)(3,4)/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;;s3;s9;;s4s13;s5;s9s13;s10;s17;;;;s19;s20;s21;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s8s11s12;s6s12;s7s13s37;s11s15;s2;s2;s36;s37;s38;s39;s39;;s1;s29;s31;s30;s48;s14s47s52;s10s32;s29s33;s30s34;s31s35;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s49;s50;s15s35;s28s33;s32s51;s34s53;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:4.9643,4.1273,0;4.1995,3.483,0;10.5221,7.8895,0;6.1665,6.3751,0;10.5208,10.8966,0;9.6525,7.3857,0;7.0419,5.8713,0;9.647,10.3989,0;7.9114,9.4047,0;-.8675,1.5027,0;10.5232,8.8895,0;8.7815,8.8972,0;7.0364,7.8865,0;6.1603,7.388,0;11.3917,10.3939,0;7.036,8.8966,0;-.8675,.4975,0;;16.3215,11.2095,0;.8369,6.1393,0;12.9014,15.389,0;16.9725,11.9686,0;1.1743,5.198,0;11.9179,15.5703,0;.8675,.4975,0;15.3375,11.3879,0;1.479,6.906,0;13.2416,14.4486,0;16.636,12.9158,0;2.1639,5.0215,0;11.2681,14.8034,0;.8675,1.5027,0;15.0011,12.3352,0;2.4686,6.7295,0;12.5917,13.6817,0;9.653,9.3933,0;8.7817,7.8871,0;7.9117,7.3826,0;11.3888,9.3934,0;3.2591,3.8232,0;4.3751,2.4985,0;9.6494,8.3933,0;7.9152,8.3862,0;8.62,6.6767,0;11.9898,7.7498,0;13.1125,9.6961,0;4.2619,8.0652,0;4.7887,5.1118,0;16.6566,14.6657,0;9.7449,13.9417,0;1.5589,3.3794,0;4.6131,6.0962,0;4.4375,7.0807,0;0,2.0104,0;15.6487,13.1039,0;2.8161,5.7864,0;11.6017,13.8552,0;6.4348,10.5401,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;15.7117,9.5691,0;-.2866,7.481,0;14.626,15.6862,0;18.0842,10.6171,0;-.5502,4.9008,0;12.5276,17.2107,0;2.5912,.7997,0;13.612,11.0958,0;2.0792,8.5499,0;16.6683,15.6656,0;8.8745,13.4494,0;11.9917,12.0378,0;14.3613,13.1037,0;1.2132,2.441,0;3.453,6.9051,0;5.4344,3.9572,0;10.6934,7.4198,0;11.0145,7.9762,0;5.6737,6.4597,0;5.9968,5.9048,0;10.8429,11.2791,0;10.2009,11.2809,0;9.3316,7.0022,0;9.9744,7.0031,0;6.7925,5.4379,0;7.4753,5.6219,0;9.4769,10.8691,0;9.1548,10.3111,0;8.2336,9.787,0;7.59,9.7877,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.5226,9.3895,0;8.7841,9.3972,0;7.0351,7.3865,0;5.9903,7.8582,0;11.8839,10.3061,0;6.5437,8.8093,0;-1.36,.5838,0;-.321,-.3833,0;16.7523,10.9557,0;.4031,5.8906,0;12.9043,15.889,0;17.4076,12.2148,0;1.1729,4.698,0;11.4864,15.8228,0;1.0376,.0273,0;15.3346,10.8879,0;1.046,7.156,0;13.6753,14.6974,0;17.1293,12.9978,0;2.5955,4.7689,0;10.9493,15.1886,0;1.3597,1.4149,0;14.5666,12.0877,0;2.4686,7.2295,0;13.024,13.4305,0;3.4292,4.2934,0;3.089,3.353,0;2.7889,3.9933,0;3.8828,2.4107,0;4.8673,2.5863,0;4.4629,2.0063,0;9.1494,8.3952,0;10.1494,8.3915,0;9.6475,7.8933,0;8.1648,8.8194,0;7.6656,7.9529,0;7.4819,8.6357,0;8.267,6.3226,0;8.973,7.0308,0;8.9741,6.3237,0;11.5202,7.5781,0;12.1615,7.2803,0;12.4594,7.9216,0;13.1989,9.2037,0;13.026,10.1886,0;13.6049,9.7826,0;4.7541,8.1529,0;3.7697,7.9774,0;4.1741,8.5574,0;5.2809,5.1996,0;4.2964,5.024,0;17.1566,14.6598,0;16.1566,14.6716,0;9.4987,14.3769,0;9.9911,13.5065,0;2.0281,3.2065,0;1.0898,3.5522,0;5.1053,6.184,0;4.1208,6.0084,0;5.9423,10.6261,0;-1.9551,-1.2359,0;.9521,-1.8113,0;16.0305,9.1839,0;-.7791,7.3947,0;14.7988,16.1554,0;18.5774,10.6991,0;-.7231,4.4316,0;12.2088,17.5958,0;2.9122,.4164,0;13.2933,11.4811,0;1.7582,8.9332,0;17.1042,15.9105,0;8.4437,13.7031,0;
DuplicatesDB06748
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06748.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06748.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06748.sdf