CHEMBL5199807 (2542803) |
Formula | C27H30O10 |
MW | 514.53 |
InChIKey | HUOUDOWUHXEMBG-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 67 |
Number_Heavy_Atoms | 37 |
Number_Rings | 5 |
Number_Bonds | 71 |
Rotat_Bonds | 9 |
Unbranched_Chain | 1 |
Chiral_Centers | 8 |
ONatoms | 10 |
HB_Donor | 4 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 1.61 |
logP | 1.931 |
PSA | 148.05 |
MR | 131.563 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -354.58749 |
PM7_Total_Energy_ev | -6673.453 |
PM7_Electronic_Energy_ev | -58420.66336 |
PM7_Dipole_Debye | 3.58271 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.365 |
PM7_LUMO_Energy_ev | -0.811 |
PM7_COSMO_Area_square_ang | 504.33 |
PM7_COSMO_Volue_cubic_ang | 586.62 |
PM7_Electron_Affinity_ev | 0.811 |
PM7_Ionization_Energy_ev | 9.365 |
PM7_Energy_Gap_ev | 8.554 |
PM7_Global_Hardness_ev | 4.277 |
PM7_Global_Softness_ev | 0.23380874444704233 |
PM7_Chemical_Potential_ev | -5.088 |
PM7_Electronigativity_ev | 5.088 |
PM7_Back_Donation_Energy_ev | -1.06925 |
PM7_Electrophilicity_ev | 3.0263904606032264 |
OPENEYE_Name | 7-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[4-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]chromen-4-one |
SMILES | c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4CC(C(C(O4)C)O)O)OC5CC(C(C(O5)C)O)O |
Canonical_SMILES | O[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O |
InChI | 1/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3 |
InChI_3D | 1S/C27H30O10/c1-13-26(31)20(29)11-24(33-13)35-16-5-3-15(4-6-16)22-10-19(28)18-8-7-17(9-23(18)37-22)36-25-12-21(30)27(32)14(2)34-25/h3-10,13-14,20-21,24-27,29-32H,11-12H2,1-2H3/t13-,14-,20-,21-,24-,25-,26+,27+/m0/s1 |
AuxInfo | 1/0/N:26,27,1,2,4,5,6,3,7,13,16,17,22,23,8,11,12,9,15,18,19,14,10,24,25,20,21,28,32,33,34,35,30,31,36,37,29/E:(3,4)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;;s16;s17;s18;s19;s20;s21;s16;s17;s22;s23;d15;s10s14;s22s24;s23s25;s18;s19;s20;s21;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.9484,4.5717,0;-1.8596,2.3236,0;8.5923,5.3368,0;-2.504,3.0884,0;8.2571,6.279,0;-2.1693,4.0308,0;7.2679,6.4578,0;-1.1803,4.2102,0;6.9593,4.7505,0;-.8705,2.5031,0;5.7596,7.3453,0;-.3187,4.7179,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.614,5.6945,0;-.5259,3.4473,0;10.1124,6.2038,0;-4.0247,3.9544,0;8.2663,8.029,0;-2.1797,5.7807,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;8.3809,4.3207,0;7.7759,4.1024,0;-2.2918,2.0723,0;-1.6867,1.8545,0;8.9124,4.9528,0;-2.8238,2.7041,0;8.75,6.3628,0;-2.6623,4.1142,0;7.4418,6.9266,0;-1.3545,4.6789,0;6.4668,4.6638,0;-.378,2.4168,0;5.506,6.9143,0;6.0132,7.7762,0;5.3287,7.5988,0;-.0649,4.2871,0;-.5726,5.1487,0;.112,4.9718,0;10.5441,5.9516,0;-4.4562,3.7018,0;8.7006,8.2767,0;-2.6142,6.0282,0; |
Duplicates | CHEMBL5199807 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199807.sdf |