CHEMBL100173_t0 (188) |
Formula | C29H26O8 |
MW | 502.52 |
InChIKey | YAHJYDCHORWOAU-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 63 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 67 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 2.81 |
logP | 3.8301 |
PSA | 122.52 |
MR | 136.322 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -198.61448 |
PM7_Total_Energy_ev | -6272.64935 |
PM7_Electronic_Energy_ev | -59802.99356 |
PM7_Dipole_Debye | 2.93923 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.739 |
PM7_LUMO_Energy_ev | -1.522 |
PM7_COSMO_Area_square_ang | 471.55 |
PM7_COSMO_Volue_cubic_ang | 566.92 |
PM7_Electron_Affinity_ev | 1.522 |
PM7_Ionization_Energy_ev | 8.739 |
PM7_Energy_Gap_ev | 7.217 |
PM7_Global_Hardness_ev | 3.6085 |
PM7_Global_Softness_ev | 0.2771234585007621 |
PM7_Chemical_Potential_ev | -5.1305 |
PM7_Electronigativity_ev | 5.1305 |
PM7_Back_Donation_Energy_ev | -0.902125 |
PM7_Electrophilicity_ev | 3.64722602882084 |
OPENEYE_Name | (1~{S},3~{R},4~{a}~{R},12~{a}~{S})-3-ethynyl-3,6,11-trihydroxy-1-(3,4,5-trimethoxyphenyl)-2,4,4~{a},12~{a}-tetrahydro-1~{H}-tetracene-5,12-dione |
SMILES | C#CC1(CC(C2C(=O)c3c(c(c4ccccc4c3O)O)C(=O)C2C1)c5cc(c(c(c5)OC)OC)OC)O |
Canonical_SMILES | COc1c(OC)cc(cc1OC)[C@H]1C[C@](O)(C#C)C[C@@H]2[C@H]1C(=O)c1c(C2=O)c(O)c2c(c1O)cccc2 |
InChI | 1/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3 |
InChI_3D | 1S/C29H26O8/c1-5-29(34)12-17(14-10-19(35-2)28(37-4)20(11-14)36-3)21-18(13-29)26(32)22-23(27(21)33)25(31)16-9-7-6-8-15(16)24(22)30/h1,6-11,17-18,21,30-31,34H,12-13H2,2-4H3/t17-,18-,21+,29-/m1/s1 |
AuxInfo | 1/0/N:1,27,28,29,2,3,4,5,6,7,8,21,22,13,9,10,23,24,14,15,25,11,12,16,17,19,20,18,26,32,33,30,31,34,35,36,37/E:(2,3)(10,11)(19,20)(35,36)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;d5;d6s9;;s11;d7s8;s7;d8;s9d11;s10d12;d14s15;s11;s12;;;s13s21;s19s22;s20s23s24;s2s21s22;;;;d19;d20;s16;s17;s26;s14s27;s15s28;s18s29;s1;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;s33;s34;/rC:7.9147,3.578,0;7.5668,2.6405,0;0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;7.6996,-1.1063,0;6.363,-2.2125,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;6.7141,-1.2761,0;8.3405,-1.8807,0;7.0038,-2.9868,0;2.6012,1.5123,0;2.6038,-.4989,0;7.9959,-2.8249,0;4.3415,1.5149,0;4.3422,-.5012,0;6.9531,-.0086,0;6.0865,1.5111,0;6.0765,-.5057,0;5.2154,1.0084,0;5.2104,0,0;6.958,.9998,0;9.6716,-.7724,0;7.288,-4.6954,0;9.6194,-3.4283,0;4.3398,2.5149,0;4.3423,-1.5012,0;2.5985,2.5123,0;2.6029,-1.4989,0;8.6797,.6863,0;9.3259,-1.7108,0;6.6527,-3.9232,0;8.6334,-3.5953,0;8.0887,4.0468,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;7.8731,-.6373,0;5.8699,-2.2952,0;7.446,.0754,0;7.1209,-.4796,0;5.766,1.8949,0;6.4097,1.8926,0;5.7529,-.8868,0;5.6478,.7573,0;4.778,.2511,0;9.2024,-.5996,0;10.1407,-.9452,0;9.8444,-.3032,0;7.6741,-4.3778,0;6.9019,-5.0131,0;7.6056,-5.0816,0;9.7029,-3.9213,0;9.5359,-2.9353,0;10.1124,-3.3448,0;2.1648,2.7611,0;3.0357,-1.7493,0;9.0032,1.0676,0; |
Duplicates | CHEMBL100173_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100173_t0.sdf |