ChEBI2825_t1 (858) |
Formula | C17H10NO7 |
MW | 340.27 |
InChIKey | BBFQZRXNYIEMAW-DTINCLHVNA-M |
Entry_Date | 2023-11-01 |
Net_Charge | -1 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 39 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.28 |
logP | 3.8599 |
PSA | 110.81 |
MR | 89.7903 |
ABS | 0.56 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -148.39118 |
PM7_Total_Energy_ev | -4473.18302 |
PM7_Electronic_Energy_ev | -31997.14276 |
PM7_Dipole_Debye | 18.50672 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -5.403 |
PM7_LUMO_Energy_ev | 1.184 |
PM7_COSMO_Area_square_ang | 307.09 |
PM7_COSMO_Volue_cubic_ang | 350 |
PM7_Electron_Affinity_ev | -1.184 |
PM7_Ionization_Energy_ev | 5.403 |
PM7_Energy_Gap_ev | 6.587 |
PM7_Global_Hardness_ev | 3.2935 |
PM7_Global_Softness_ev | 0.3036283588887202 |
PM7_Chemical_Potential_ev | -2.1095 |
PM7_Electronigativity_ev | 2.1095 |
PM7_Back_Donation_Energy_ev | -0.823375 |
PM7_Electrophilicity_ev | 0.6755716183391529 |
OPENEYE_Name | 8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate |
SMILES | c1cc2c(cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O)c(c1)OC |
Canonical_SMILES | COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O |
InChI | 1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1/fC17H10NO7/q-1 |
InChI_3D | 1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) |
AuxInfo | 1/1/N:17,1,2,3,4,5,16,6,7,10,11,14,12,9,8,13,15,18,20,24,19,21,25,22,23/E:(19,20)(21,22)/F:m/E:m/CRV:18.5/rA:35nCCCCCCCCCCCCCCCCCNOOOOOO-OHHHHHHHHHH/rB:d1;s1;;;s2;d4s6;d6;s8;d5s9;s4d9;s5;s8d12;d3s7;s10;;;s11;d18;d15;d18;s12s16;s13s16;s15;s14s17;s1;s2;s3;s4;s5;s16;s16;s17;s17;s17;/rC:;-.5,-.866,0;1,0,0;1.5,-2.5981,0;-1.5,-4.3301,0;0,-1.7321,0;1,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;-.5,-4.3301,0;1,-3.4641,0;-2,-3.4641,0;-1.5,-2.5981,0;1.5,-.866,0;.375,-5.8457,0;-3.0827,-2.2617,0;3,-1.7321,0;1.5,-4.3301,0;2.5,-4.3301,0;-.125,-6.7117,0;1,-5.1962,0;-2.9781,-3.2562,0;-2.1691,-1.8549,0;1.375,-5.8457,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;2,-2.5981,0;-1.75,-4.7631,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0; |
Duplicates | ChEBI2825_t1 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t1.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t1.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2825_t1.sdf |