CompChem-Database: details for selected entry

ChEBI3861 (1526)

FormulaC60H56O11
MW953.1
InChIKeyIJDNMADFCZSLQD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms71
Number_Rings9
Number_Bonds135
Rotat_Bonds13
Unbranched_Chain3
Chiral_Centers3
ONatoms11
HB_Donor2
HB_Acceptor8
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.64
logP12.8769
PSA170.57
MR274.691
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-273.68051
PM7_Total_Energy_ev-11371.19145
PM7_Electronic_Energy_ev-148907.8722
PM7_Dipole_Debye5.39986
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.794
PM7_LUMO_Energy_ev-1.852
PM7_COSMO_Area_square_ang905.25
PM7_COSMO_Volue_cubic_ang1134.91
PM7_Electron_Affinity_ev1.852
PM7_Ionization_Energy_ev8.794
PM7_Energy_Gap_ev6.942
PM7_Global_Hardness_ev3.471
PM7_Global_Softness_ev0.28810141169691733
PM7_Chemical_Potential_ev-5.323
PM7_Electronigativity_ev5.323
PM7_Back_Donation_Energy_ev-0.86775
PM7_Electrophilicity_ev4.081580092192452
OPENEYE_Name(3~{R})-8,9-bis[(3~{R})-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
SMILESc1cc2c(c3c1C(=O)C(=C(C3=O)C4=C(C(=O)c5c(ccc6c5C=CC(O6)(C)CCC=C(C)C)C4=O)O)C7=C(C(=O)c8c(ccc9c8C=CC(O9)(C)CCC=C(C)C)C7=O)O)C=CC(O2)(C)CCC=C(C)C
Canonical_SMILESCC(=CCC[C@]1(C)C=Cc2c(O1)ccc1c2C(=O)C(=C(C1=O)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C
InChI1/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3
InChI_3D1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
AuxInfo1/0/N:46,47,48,49,50,51,52,53,54,55,56,57,37,38,39,1,2,3,4,5,6,19,20,21,58,59,60,22,23,24,40,41,42,13,14,15,7,8,9,16,17,18,10,11,12,31,34,32,33,25,26,27,28,29,30,35,36,43,44,45,61,62,63,64,65,66,70,71,67,68,69/E:(1,2)(3,4)(5,6)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;d7;d8;d9;s10;s11;s12;s4d13;s5d14;s6d15;s13;s14;s15;d19;d20;d21;s7;s8;s9;s10;s11;s12;s25;s26s31;s27;s28d31s33;s29d32;s30d33;;;;d37;d38;d39;s22;s23;s24;s40;s40;s41;s41;s42;s42;s43;s44;s45;s37;s38;s39;s43s55;s44s56;s45s57;d25;d26;d27;d28;d29;d30;s16s43;s17s44;s18s45;s35;s36;s1;s2;s3;s4;s5;s6;s19;s20;s21;s22;s23;s24;s37;s38;s39;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;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s70;s71;/rC:2.0203,1.7335,0;-3.7703,-1.7213,0;.4846,-4.3526,0;3.0288,1.7326,0;-4.7788,-1.7204,0;-.0201,-5.2258,0;1.5098,.8605,0;-3.2598,-.8483,0;-.0165,-3.4742,0;2.0078,-.0133,0;-3.7578,.0255,0;-1.0223,-3.469,0;3.0202,-.024,0;-4.7702,.0362,0;-1.5374,-4.3406,0;3.5288,.8513,0;-5.2788,-.8391,0;-1.0333,-5.2185,0;3.5212,-.8973,0;-5.2712,.9095,0;-2.5442,-4.3383,0;4.5328,-.9029,0;-6.2828,.9151,0;-3.0545,-5.2118,0;.5098,.866,0;-2.2598,-.8538,0;.4879,-2.6107,0;1.5058,-.8814,0;-3.2558,.8936,0;-1.5234,-2.6004,0;;-1.75,.0122,0;-.0076,-1.7364,0;.4981,-.8737,0;-2.2481,.8859,0;-1.0133,-1.7314,0;7.9059,-2.4476,0;-9.6559,2.4598,0;-5.3724,-7.1074,0;7.7289,-3.4319,0;-9.4789,3.444,0;-6.1365,-6.4623,0;5.0414,-.0275,0;-6.7914,.0397,0;-2.5503,-6.0897,0;6.7881,-3.7707,0;8.4928,-4.0772,0;-8.538,3.7829,0;-10.2428,4.0894,0;-7.0772,-6.8016,0;-5.96,-5.478,0;5.81,.6122,0;-8.1365,-1.0798,0;-2.3802,-7.0751,0;7.142,-1.8023,0;-8.892,1.8144,0;-4.4317,-6.7682,0;6.3782,-1.1569,0;-8.1281,1.1691,0;-3.491,-6.4289,0;.0159,1.7355,0;-1.7658,-1.7233,0;1.4879,-2.6173,0;2.0022,-1.7495,0;-3.7521,1.7617,0;-2.5234,-2.5967,0;4.5383,.8534,0;-6.2883,-.8412,0;-1.5359,-6.094,0;-1.7424,1.7486,0;-1.5079,-.8623,0;1.7717,2.1673,0;-3.5217,-2.1551,0;.9846,-4.354,0;3.2806,2.1646,0;-5.0306,-2.1524,0;.2283,-5.6597,0;3.2694,-1.3293,0;-5.0194,1.3414,0;-2.7926,-3.9043,0;4.781,-1.3369,0;-6.531,1.3491,0;-3.5545,-5.2099,0;8.3763,-2.2782,0;-10.1263,2.2904,0;-5.4607,-7.5995,0;6.6187,-3.3003,0;6.9575,-4.2411,0;6.3177,-3.9401,0;8.1701,-4.4592,0;8.8155,-3.6953,0;8.8747,-4.3999,0;-8.3686,3.3125,0;-8.7075,4.2533,0;-8.0676,3.9523,0;-9.9201,4.4713,0;-10.5654,3.7075,0;-10.6247,4.4121,0;-6.9076,-7.2719,0;-7.2469,-6.3312,0;-7.5476,-6.9712,0;-6.4521,-5.3898,0;-5.4678,-5.5663,0;-5.8717,-4.9859,0;6.1299,.2279,0;5.4902,.9965,0;6.1943,.932,0;-8.4563,-.6955,0;-7.8166,-1.4641,0;-8.5208,-1.3996,0;-1.8875,-6.9901,0;-2.8729,-7.1602,0;-2.2952,-7.5679,0;6.8193,-2.1842,0;7.4647,-1.4203,0;-8.5693,2.1964,0;-9.2147,1.4325,0;-4.6013,-6.2978,0;-4.2621,-7.2385,0;6.7009,-.775,0;6.0555,-1.5388,0;-8.4508,.7871,0;-7.8054,1.551,0;-3.6606,-5.9586,0;-3.3214,-6.8993,0;-1.9896,2.1832,0;-2.0079,-.8592,0;
DuplicatesChEBI3861
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3861.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3861.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3861.sdf