CHEMBL5198956 (2541910) |
Formula | C32H36O10 |
MW | 580.63 |
InChIKey | AGWLMFARPZQSQC-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 78 |
Number_Heavy_Atoms | 42 |
Number_Rings | 8 |
Number_Bonds | 85 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 9 |
ONatoms | 10 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 2.96 |
logP | 3.3932 |
PSA | 117.88 |
MR | 147.363 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -248.6493 |
PM7_Total_Energy_ev | -7364.08705 |
PM7_Electronic_Energy_ev | -74528.90648 |
PM7_Dipole_Debye | 6.88946 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.281 |
PM7_LUMO_Energy_ev | -0.879 |
PM7_COSMO_Area_square_ang | 539.5 |
PM7_COSMO_Volue_cubic_ang | 674.74 |
PM7_Electron_Affinity_ev | 0.879 |
PM7_Ionization_Energy_ev | 9.281 |
PM7_Energy_Gap_ev | 8.402 |
PM7_Global_Hardness_ev | 4.201 |
PM7_Global_Softness_ev | 0.23803856224708403 |
PM7_Chemical_Potential_ev | -5.08 |
PM7_Electronigativity_ev | 5.08 |
PM7_Back_Donation_Energy_ev | -1.05025 |
PM7_Electrophilicity_ev | 3.0714591763865746 |
OPENEYE_Name | [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
SMILES | c1c(cc(c(c1OC)OC)OC)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C |
Canonical_SMILES | COc1c(OC)cc(cc1OC)/C=C/C(=O)O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C |
InChI | 1/C32H36O10/c1-15(2)30-25(41-30)26-32(42-26)29(3)10-9-17-18(14-38-27(17)34)19(29)13-22-31(32,40-22)28(30)39-23(33)8-7-16-11-20(35-4)24(37-6)21(12-16)36-5/h7-8,11-12,15,19,22,25-26,28H,9-10,13-14H2,1-6H3 |
InChI_3D | 1S/C32H36O10/c1-15(2)30-25(41-30)26-32(42-26)29(3)10-9-17-18(14-38-27(17)34)19(29)13-22-31(32,40-22)28(30)39-23(33)8-7-16-11-20(35-4)24(37-6)21(12-16)36-5/h7-8,11-12,15,19,22,25-26,28H,9-10,13-14H2,1-6H3/b8-7+/t19-,22-,25-,26-,28+,29-,30-,31+,32+/m0/s1 |
AuxInfo | 1/0/N:27,28,26,29,30,31,10,11,13,15,1,2,16,14,32,3,7,8,17,4,5,18,12,6,20,19,9,21,22,25,23,24,34,33,39,40,41,35,42,36,38,37/E:(1,2)(4,5)(11,12)(20,21)(35,36)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s3;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s4s29;s5s30;s6s31;s12s21;s1;s2;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.3141,-4.8215,0;-5.6713,-4.0554,0;-7.2413,-4.4468,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-5.972,-5.7611,0;-6.2012,-3.2074,0;-4.9872,-5.9348,0;-4.0437,-3.463,0;-4.6865,-4.2291,0;-3.0589,-3.6367,0;-3.0176,-6.2821,0;-2.0328,-6.4557,0;-1.732,-4.75,0;-4.3445,-5.1687,0;-2.7169,-4.5764,0;-3.3596,-5.3424,0;-1.39,-5.6897,0;-3.7017,-4.4027,0;.5965,-6.0308,0;1.1941,-4.7491,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;.2544,-5.0912,0;-8.0893,-4.9768,0;0,-3,0;-7.1715,-3.4493,0;-2.0741,-3.8103,0;-4.0024,-6.1084,0;-1.048,-6.6294,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;-5.972,-6.2611,0;-6.4645,-5.848,0;-6.3722,-2.7375,0;-5.7518,-2.9882,0;-4.5542,-6.1848,0;-5.1582,-6.4046,0;-4.4767,-3.213,0;-3.8727,-2.9932,0;-5.0079,-4.6121,0;-2.9721,-3.1443,0;-3.1044,-6.7745,0;-2.1196,-6.9481,0;-1.2396,-4.6632,0;-3.3186,-4.7241,0;-4.0847,-4.0813,0;-3.3803,-4.0197,0;.1266,-6.2019,0;1.0663,-5.8598,0;.7675,-6.5007,0;1.0231,-4.2793,0;1.3651,-5.219,0;1.664,-4.5781,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.0834,-4.6213,0; |
Duplicates | CHEMBL5198956 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.sdf |