CompChem-Database: details for selected entry

DB06810 (6125)

FormulaC52H76O24
MW1085.16
InChIKeyCFCUWKMKBJTWLW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings8
Number_Bonds159
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers25
ONatoms24
HB_Donor11
HB_Acceptor13
OpenEye_HB_Donors11
OpenEye_HB_Acceptors21
Lipinski_HB_Donors11
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-0.43
logP-0.2493
PSA358.2
MR261.332
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1019.6453
PM7_Total_Energy_ev-14500.81987
PM7_Electronic_Energy_ev-190790.94424
PM7_Dipole_Debye4.76653
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.515
PM7_LUMO_Energy_ev-1.007
PM7_COSMO_Area_square_ang995.84
PM7_COSMO_Volue_cubic_ang1266.33
PM7_Electron_Affinity_ev1.007
PM7_Ionization_Energy_ev8.515
PM7_Energy_Gap_ev7.508
PM7_Global_Hardness_ev3.754
PM7_Global_Softness_ev0.2663825253063399
PM7_Chemical_Potential_ev-4.761
PM7_Electronigativity_ev4.761
PM7_Back_Donation_Energy_ev-0.9385
PM7_Electrophilicity_ev3.0190624667021844
OPENEYE_Name(2~{S},3~{S})-2-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4-[(2~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(1~{S},3~{S},4~{R})-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-6-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2~{H}-anthracen-1-one
SMILESc1c2cc(c(c(c2c(c3c1CC(C(C3=O)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)(C)O)C(C(=O)C(C(C)O)O)OC)O)O)C)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)O
Canonical_SMILESCO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O
InChI1/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3
InChI_3D1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
AuxInfo1/0/N:41,48,42,43,45,44,46,47,49,1,13,2,14,15,17,16,18,7,52,30,31,33,32,34,6,3,20,21,8,22,23,24,37,35,38,36,39,4,5,10,51,25,26,27,28,9,11,12,50,19,29,40,70,62,61,69,63,64,65,66,60,53,54,67,68,76,57,55,58,56,59,71,73,74,75,72/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;;s1d5;;d2s7;d4s5;s4d7;s5;;s6;;;;;;s11;s13s19;s14;s15;s16;s17;s21;s22;s23;s24;;s25;s26;s27;s28;s29;s15;s16;s14;s17;s18;s18s29;s7;s30;s31;s32;s33;s34;s40;;;s12s20;s12;s48s51;d11;d12;s31s35;s32s36;s30s37;s33s38;s34s39;s9;s10;s21;s25;s26;s27;s28;s29;s40;s51;s52;s8s35;s19s36;s22s37;s23s38;s24s39;s49s50;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s51;s52;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;/rC:-8.367,2.5118,0;-6.7367,1.9231,0;-7.7256,1.7409,0;-8.0689,.7957,0;-9.7021,1.3863,0;-9.3589,2.3341,0;-6.4354,.2047,0;-6.0933,1.1504,0;-9.0536,.6214,0;-7.4209,.0319,0;-10.6892,1.2106,0;-11.0047,5.6773,0;-10.0026,3.1063,0;-.8675,.4975,0;-3.8209,1.3271,0;-14.715,2.7759,0;-19.0682,1.7779,0;-22.4438,4.4582,0;-11.34,1.9795,0;-10.9967,2.9273,0;;-2.8364,1.1515,0;-15.6996,2.6008,0;-20.0541,1.9453,0;.8675,.4975,0;-2.4907,.2131,0;-16.348,3.3621,0;-20.6965,1.1789,0;-23.7734,5.5728,0;.8675,1.5027,0;-3.1361,-.5575,0;-16.0084,4.3082,0;-20.3495,.2355,0;-24.4191,4.8024,0;-4.4663,.5564,0;-14.3754,3.722,0;-.8675,1.5027,0;-18.7212,.8345,0;-23.0895,3.6879,0;-22.789,5.3968,0;-5.3099,-1.1353,0;1.2132,2.441,0;-3.4735,-1.4989,0;-16.023,6.0582,0;-20.3504,-1.5145,0;-25.9377,3.9327,0;-21.066,5.7031,0;-13.6071,7.1697,0;-9.0018,4.6831,0;-11.0018,4.6773,0;-11.8721,6.1748,0;-12.7396,6.6723,0;-11.0284,.2699,0;-10.1401,6.1798,0;-4.1271,-.3898,0;-15.0203,4.493,0;0,2.0104,0;-19.3601,.0585,0;-24.0805,3.8561,0;-9.393,-.3192,0;-7.7608,-.9086,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.3632,-1.1252,0;-17.8682,4.229,0;-22.2099,.3002,0;-25.2885,6.4485,0;-22.7881,7.1468,0;-11.3747,7.0423,0;-12.2421,7.5397,0;-5.1083,1.3231,0;-12.8577,2.8508,0;-1.852,1.3271,0;-17.2104,1.7176,0;-21.5718,2.8166,0;-10.0018,4.6802,0;-8.1956,2.9815,0;-6.5666,2.3933,0;-9.5693,3.3559,0;-10.1742,3.5759,0;-1.0376,.0273,0;-1.36,.5838,0;-3.6495,1.7967,0;-4.254,1.577,0;-14.7138,2.276,0;-14.2223,2.6908,0;-19.0709,2.2779,0;-18.5762,1.8669,0;-22.0114,4.7092,0;-22.1218,4.0756,0;-11.6601,1.5954,0;-11.4893,3.0131,0;-.321,-.3833,0;-2.8364,1.6515,0;-15.5269,2.1315,0;-19.8852,2.4159,0;1.0376,.0273,0;-2.0585,.4644,0;-16.6669,2.9771,0;-21.0185,1.5614,0;-23.6017,6.0424,0;1.3597,1.4149,0;-2.7023,-.8062,0;-16.5013,4.3919,0;-20.8418,.148,0;-24.74,5.1859,0;-4.9,.3077,0;-14.0542,4.1052,0;-1.0404,1.9719,0;-18.397,.4538,0;-23.2584,3.2173,0;-5.6927,-1.4569,0;-4.927,-.8137,0;-4.9883,-1.5181,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-3.0028,-1.6676,0;-3.9442,-1.3302,0;-3.6422,-1.9696,0;-15.523,6.0623,0;-16.523,6.054,0;-16.0272,6.5581,0;-19.8504,-1.5148,0;-20.8504,-1.5142,0;-20.3507,-2.0145,0;-25.6892,3.4988,0;-26.1862,4.3665,0;-26.3716,3.6842,0;-21.1535,6.1954,0;-20.9785,5.2109,0;-20.5737,5.7907,0;-13.8558,6.736,0;-13.3584,7.6035,0;-14.0408,7.4185,0;-9.0032,5.1831,0;-9.0003,4.1831,0;-8.5018,4.6846,0;-11.5018,4.6759,0;-12.1209,5.741,0;-12.9884,6.2385,0;-9.8851,-.4075,0;-8.253,-.9965,0;.9521,-1.8113,0;2.9122,.4164,0;-1.5333,-1.5954,0;-17.8709,4.7289,0;-22.6436,.5491,0;-25.2883,6.9485,0;-23.221,7.397,0;-10.8747,7.0437,0;-12.4934,7.972,0;
DuplicatesDB06810
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06810.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06810.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06810.sdf