CompChem-Database: details for selected entry

ChEBI2626_p7 (714)

FormulaC18H22NO5
MW332.38
InChIKeyQAHZAHIPKNLGAS-SIWYJJIONA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms46
Number_Heavy_Atoms24
Number_Rings5
Number_Bonds50
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers4
ONatoms6
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1
logP1.3474
PSA61.59
MR90.4725
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol14.2593
PM7_Total_Energy_ev-4162.07879
PM7_Electronic_Energy_ev-33852.75128
PM7_Dipole_Debye7.09551
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.593
PM7_LUMO_Energy_ev-3.394
PM7_COSMO_Area_square_ang320.67
PM7_COSMO_Volue_cubic_ang377.98
PM7_Electron_Affinity_ev3.394
PM7_Ionization_Energy_ev11.593
PM7_Energy_Gap_ev8.199
PM7_Global_Hardness_ev4.0995
PM7_Global_Softness_ev0.24393218685205512
PM7_Chemical_Potential_ev-7.4935
PM7_Electronigativity_ev7.4935
PM7_Back_Donation_Energy_ev-1.024875
PM7_Electrophilicity_ev6.84870621417246
OPENEYE_Name(1~{R},12~{R},13~{R},15~{R},18~{R})-9,15-dimethoxy-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-18-ol
SMILESc1c2c(c(c3c1OCO3)OC)C[NH+]4CC(C25C4CC(C=C5)OC)O
Canonical_SMILESCO[C@H]1C=C[C@@]23[C@@H](C1)[N@H+](Cc1c3cc3OCOc3c1OC)C[C@@H]2O
InChI1/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/p+1/fC18H22NO5/h19H/q+1
InChI_3D1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/p+1/t10-,14+,15-,18+/m0/s1
AuxInfo1/1/N:18,17,7,8,10,1,9,11,12,13,3,2,4,14,15,6,5,16,19,22,24,23,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;d7;s3;;;;s7s10;s10;s11;s2s8s14s15;;;s9s11s14;s4s12;s5s12;s15;s6s17;s13s18;s1;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s22;s19;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;.7272,-4.9182,0;-.099,-4.3548,0;-.5,-2.5981,0;-.2485,-6.3492,0;-2.1235,-3.3799,0;2.5827,.3364,0;.6525,-5.9154,0;-1.0747,-5.7859,0;-1.901,-4.3548,0;-1,-4.7887,0;2.5,-2.5981,0;2.6425,-5.7162,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-2.1235,-5.3298,0;1.5,-2.5981,0;1.6475,-5.8158,0;-.25,.433,0;1.1777,-4.7012,0;-.0617,-3.8562,0;-.0302,-2.7691,0;-.5868,-3.0905,0;.0434,-6.7552,0;-.5976,-6.7072,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;.7879,-6.3967,0;-1.5252,-6.0029,0;-2.401,-4.3548,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.6923,-6.2137,0;2.5928,-5.2187,0;3.1401,-5.6664,0;-2.6013,-5.4771,0;-1.25,-2.1651,0;
DuplicatesChEBI2626_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p7.sdf