CompChem-Database: details for selected entry

ChEBI2825_t1 (858)

FormulaC17H10NO7
MW340.27
InChIKeyBBFQZRXNYIEMAW-DTINCLHVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms36
Number_Heavy_Atoms25
Number_Rings4
Number_Bonds39
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP3.28
logP3.8599
PSA110.81
MR89.7903
ABS0.56
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-148.39118
PM7_Total_Energy_ev-4473.18302
PM7_Electronic_Energy_ev-31997.14276
PM7_Dipole_Debye18.50672
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.403
PM7_LUMO_Energy_ev1.184
PM7_COSMO_Area_square_ang307.09
PM7_COSMO_Volue_cubic_ang350
PM7_Electron_Affinity_ev-1.184
PM7_Ionization_Energy_ev5.403
PM7_Energy_Gap_ev6.587
PM7_Global_Hardness_ev3.2935
PM7_Global_Softness_ev0.3036283588887202
PM7_Chemical_Potential_ev-2.1095
PM7_Electronigativity_ev2.1095
PM7_Back_Donation_Energy_ev-0.823375
PM7_Electrophilicity_ev0.6755716183391529
OPENEYE_Name8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylate
SMILESc1cc2c(cc(c3c2c4c(cc3C(=O)[O-])OCO4)N(=O)=O)c(c1)OC
Canonical_SMILESCOc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesChEBI2825_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