ChEBI2626_p7 (714) |
Formula | C18H22NO5 |
MW | 332.38 |
InChIKey | QAHZAHIPKNLGAS-SIWYJJIONA-O |
Entry_Date | 2023-11-01 |
Net_Charge | 1 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 24 |
Number_Rings | 5 |
Number_Bonds | 50 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1 |
logP | 1.3474 |
PSA | 61.59 |
MR | 90.4725 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 14.2593 |
PM7_Total_Energy_ev | -4162.07879 |
PM7_Electronic_Energy_ev | -33852.75128 |
PM7_Dipole_Debye | 7.09551 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.593 |
PM7_LUMO_Energy_ev | -3.394 |
PM7_COSMO_Area_square_ang | 320.67 |
PM7_COSMO_Volue_cubic_ang | 377.98 |
PM7_Electron_Affinity_ev | 3.394 |
PM7_Ionization_Energy_ev | 11.593 |
PM7_Energy_Gap_ev | 8.199 |
PM7_Global_Hardness_ev | 4.0995 |
PM7_Global_Softness_ev | 0.24393218685205512 |
PM7_Chemical_Potential_ev | -7.4935 |
PM7_Electronigativity_ev | 7.4935 |
PM7_Back_Donation_Energy_ev | -1.024875 |
PM7_Electrophilicity_ev | 6.84870621417246 |
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 |
SMILES | c1c2c(c(c3c1OCO3)OC)C[NH+]4CC(C25C4CC(C=C5)OC)O |
Canonical_SMILES | CO[C@H]1C=C[C@@]23[C@@H](C1)[N@H+](Cc1c3cc3OCOc3c1OC)C[C@@H]2O |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | ChEBI2626_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 |