CHEMBL100210 (233) |
Formula | C19H30O5 |
MW | 338.44 |
InChIKey | SEKJKOCIXZWYFI-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 4 |
Unbranched_Chain | 4 |
Chiral_Centers | 7 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.94 |
logP | 3.9553 |
PSA | 53.99 |
MR | 89.607 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -183.90979 |
PM7_Total_Energy_ev | -4213.8175 |
PM7_Electronic_Energy_ev | -37203.88816 |
PM7_Dipole_Debye | 5.49915 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.988 |
PM7_LUMO_Energy_ev | 0.262 |
PM7_COSMO_Area_square_ang | 343.67 |
PM7_COSMO_Volue_cubic_ang | 415.66 |
PM7_Electron_Affinity_ev | -0.262 |
PM7_Ionization_Energy_ev | 9.988 |
PM7_Energy_Gap_ev | 10.25 |
PM7_Global_Hardness_ev | 5.125 |
PM7_Global_Softness_ev | 0.1951219512195122 |
PM7_Chemical_Potential_ev | -4.863 |
PM7_Electronigativity_ev | 4.863 |
PM7_Back_Donation_Energy_ev | -1.28125 |
PM7_Electrophilicity_ev | 2.307196975609756 |
OPENEYE_Name | (1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-9-butyl-1-ethyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one |
SMILES | C1(=O)C(C2CCC(C3C24C(O1)OC(CC3)(OO4)CC)C)CCCC |
Canonical_SMILES | CCCC[C@H]1C(=O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)CC)C |
InChI | 1/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3 |
InChI_3D | 1S/C19H30O5/c1-4-6-7-13-15-9-8-12(3)14-10-11-18(5-2)22-17(21-16(13)20)19(14,15)24-23-18/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15+,17-,18-,19-/m1/s1 |
AuxInfo | 1/0/N:15,14,13,18,17,19,16,4,2,3,5,9,6,8,7,1,10,12,11,20,21,22,24,23/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s6;s3;s4s8;;s7s8s10;s5;s9;;;s6;s12s14;s15;s16s18;d1;s1s10;s10s12;s11;s12s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.5,-2.5981,0;2.4888,-2.7471,0;0,-3.4641,0;3.2219,-2.0669,0;-.5,-.866,0;0,-1.7321,0;1.5,-2.5981,0;1,-3.4641,0;1.3653,-.8012,0;1,-1.7321,0;3.1472,-1.0697,0;.6961,-5.1875,0;5.7071,-2.0744,0;-3.5642,1.7051,0;-1.266,-.2232,0;4.7762,-1.7091,0;-2.7981,1.0623,0;-2.0321,.4196,0;-.5,.866,0;.7419,-.0193,0;2.3209,-.5064,0;0,-1.7321,0;-.6235,-2.5139,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9019,-3.0288,0;2.3062,-3.2126,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.6997,-1.9196,0;3.4719,-2.5,0;-.883,-1.1874,0;.25,-1.299,0;1.7817,-2.185,0;1.4698,-3.6351,0;1.7054,-1.1677,0;.2037,-5.1007,0;1.1885,-5.2743,0;.6093,-5.6799,0;5.8897,-1.609,0;5.5244,-2.5399,0;6.1725,-2.2571,0;-3.8856,1.3221,0;-3.2428,2.0881,0;-3.9472,2.0265,0;-1.5874,-.6063,0;-.9447,.1598,0;4.9589,-1.2437,0;4.5935,-2.1745,0;-3.1195,.6793,0;-2.4767,1.4454,0;-2.3535,.0365,0;-1.7107,.8026,0; |
Duplicates | CHEMBL100210;CHEMBL421917 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100210.sdf |