ChEBI2742_p7 (803) |
Formula | C17H16NO3 |
MW | 282.32 |
InChIKey | LTSPCGWFQLHECP-NJSLAASENA-O |
Entry_Date | 2023-11-01 |
Net_Charge | 1 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 21 |
Number_Rings | 5 |
Number_Bonds | 41 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.96 |
logP | 3.0738 |
PSA | 55.3 |
MR | 83.1204 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 88.40777 |
PM7_Total_Energy_ev | -3368.88682 |
PM7_Electronic_Energy_ev | -24579.44748 |
PM7_Dipole_Debye | 13.29669 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.537 |
PM7_LUMO_Energy_ev | -3.783 |
PM7_COSMO_Area_square_ang | 280.49 |
PM7_COSMO_Volue_cubic_ang | 315.6 |
PM7_Electron_Affinity_ev | 3.783 |
PM7_Ionization_Energy_ev | 11.537 |
PM7_Energy_Gap_ev | 7.754 |
PM7_Global_Hardness_ev | 3.877 |
PM7_Global_Softness_ev | 0.25793139025019346 |
PM7_Chemical_Potential_ev | -7.66 |
PM7_Electronigativity_ev | 7.66 |
PM7_Back_Donation_Energy_ev | -0.96925 |
PM7_Electrophilicity_ev | 7.567139540882125 |
OPENEYE_Name | (12~{R})-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol |
SMILES | c1cc(cc2c1-c3c4c(cc5c3OCO5)CC[NH2+]C4C2)O |
Canonical_SMILES | Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1 |
InChI | 1/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/p+1/fC17H16NO3/h18H/q+1 |
InChI_3D | 1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/p+1/t13-/m1/s1 |
AuxInfo | 1/1/N:2,1,13,15,4,14,3,16,7,8,12,5,17,10,9,6,11,18,21,19,20/F:m/rA:37cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;d3;s4d5;d6s7;s3;s6d10;s2d4;s7;s8;s13;;s9s14;s15s17;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s18;/rC:;-.5,.866,0;2.5,-2.5981,0;1,1.7321,0;1,0,0;1.5,-.866,0;3,-1.7321,0;1.5,.866,0;2.5,-.866,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;4,-1.7321,0;2.5,.866,0;4.5,-.866,0;-.0827,-2.9345,0;3,0,0;4,0,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;2.75,-3.0311,0;1.25,2.1651,0;4.4698,-1.9031,0;3.9132,-2.2245,0;2.4132,1.3584,0;2.9698,1.037,0;4.883,-.5446,0;4.883,-1.1874,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.5,0,0;3.9132,.4924,0;-1,2.5981,0;4.4698,.171,0; |
Duplicates | ChEBI2742_p7 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p7.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p7.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2742_p7.sdf |