CompChem-Database: details for selected entry

ChEBI2548_p0 (660)

FormulaC19H23NO5
MW345.39
InChIKeyOXFLPPXWFHSXSK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms25
Number_Rings4
Number_Bonds51
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers3
ONatoms6
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.41
logP2.3071
PSA57.23
MR95.8075
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-138.7489
PM7_Total_Energy_ev-4305.099
PM7_Electronic_Energy_ev-35792.90204
PM7_Dipole_Debye3.80908
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.978
PM7_LUMO_Energy_ev-0.499
PM7_COSMO_Area_square_ang338.59
PM7_COSMO_Volue_cubic_ang409.69
PM7_Electron_Affinity_ev0.499
PM7_Ionization_Energy_ev8.978
PM7_Energy_Gap_ev8.479
PM7_Global_Hardness_ev4.2395
PM7_Global_Softness_ev0.23587687227267368
PM7_Chemical_Potential_ev-4.7385
PM7_Electronigativity_ev4.7385
PM7_Back_Donation_Energy_ev-1.059875
PM7_Electrophilicity_ev2.648116788536384
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
SMILESc1c2c(c(c(c1OC)OC)OC)C(=O)OC3C2C4C(=CC3)CCN4C
Canonical_SMILESCOc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2c(c1OC)OC
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI2548_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