ChEBI2548_p0 (660) |
Formula | C19H23NO5 |
MW | 345.39 |
InChIKey | OXFLPPXWFHSXSK-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 51 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 6 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.41 |
logP | 2.3071 |
PSA | 57.23 |
MR | 95.8075 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -138.7489 |
PM7_Total_Energy_ev | -4305.099 |
PM7_Electronic_Energy_ev | -35792.90204 |
PM7_Dipole_Debye | 3.80908 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.978 |
PM7_LUMO_Energy_ev | -0.499 |
PM7_COSMO_Area_square_ang | 338.59 |
PM7_COSMO_Volue_cubic_ang | 409.69 |
PM7_Electron_Affinity_ev | 0.499 |
PM7_Ionization_Energy_ev | 8.978 |
PM7_Energy_Gap_ev | 8.479 |
PM7_Global_Hardness_ev | 4.2395 |
PM7_Global_Softness_ev | 0.23587687227267368 |
PM7_Chemical_Potential_ev | -4.7385 |
PM7_Electronigativity_ev | 4.7385 |
PM7_Back_Donation_Energy_ev | -1.059875 |
PM7_Electrophilicity_ev | 2.648116788536384 |
OPENEYE_Name | (1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-8,9,10-trimethoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydroisochromeno[3,4-g]indol-7-one |
SMILES | c1c2c(c(c(c1OC)OC)OC)C(=O)OC3C2C4C(=CC3)CCN4C |
Canonical_SMILES | COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2c(c1OC)OC |
InChI | 1/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3 |
InChI_3D | 1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/t12-,14-,16-/m1/s1 |
AuxInfo | 1/0/N:16,17,19,18,7,10,11,12,1,9,3,15,4,13,2,14,6,5,8,20,21,23,25,24,22/rA:48cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7;s7;s9;s11;s3;s9s13;s10s13;;;;;s12s14s16;d8;s8s15;s4s17;s5s18;s6s19;s1;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;0,1.7321,0;-.5,.866,0;1,0,0;1,1.7321,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3,0,0;-3,1.7321,0;-3.309,-.9511,0;-2.5,-1.5388,0;-1.5,.866,0;-2,0,0;-2,1.7321,0;-.7399,-1.2601,0;2.5,-.866,0;1.375,4.1136,0;3.75,1.732,0;-1.691,-.9511,0;0,3.4641,0;-1.5,2.5981,0;1.5,-.866,0;1.875,3.2476,0;3.25,.866,0;-.25,-.433,0;-4,.866,0;-3.4698,1.9031,0;-2.9132,2.2245,0;-3.559,-1.3841,0;-3.7658,-.7477,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,.866,0;-1.5027,-.0523,0;-1.5,1.7321,0;-.5854,-.7845,0;-.8944,-1.7356,0;-.2644,-1.4146,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;1.808,4.3636,0;1.125,4.5466,0;.942,3.8636,0;3.317,1.982,0;4.183,1.482,0;4,2.1651,0; |
Duplicates | ChEBI2548_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2548_p0.sdf |