CompChem-Database: details for selected entry

ChEBI2688_p0 (764)

FormulaC19H19NO4
MW325.36
InChIKeyBXWVSGUITWLTOD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms43
Number_Heavy_Atoms24
Number_Rings5
Number_Bonds47
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers2
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.28
logP2.7419
PSA51.16
MR92.602
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-82.16504
PM7_Total_Energy_ev-3955.89705
PM7_Electronic_Energy_ev-30681.44784
PM7_Dipole_Debye2.56447
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.405
PM7_LUMO_Energy_ev-0.054
PM7_COSMO_Area_square_ang321.13
PM7_COSMO_Volue_cubic_ang368.1
PM7_Electron_Affinity_ev0.054
PM7_Ionization_Energy_ev8.405
PM7_Energy_Gap_ev8.351
PM7_Global_Hardness_ev4.1755
PM7_Global_Softness_ev0.23949227637408693
PM7_Chemical_Potential_ev-4.2295
PM7_Electronigativity_ev4.2295
PM7_Back_Donation_Energy_ev-1.043875
PM7_Electrophilicity_ev2.1420991797389535
OPENEYE_Name(1~{S},11~{R},19~{S})-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.0^{2,10}.0^{4,8}.0^{12,17}]icosa-2,4(8),9,12,14,16-hexaen-14-ol
SMILESc1c2c(cc3c1OCO3)C4Cc5cc(c(cc5C2CN4C)O)OC
Canonical_SMILESCOc1cc2C[C@@H]3N(C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C
InChI1/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3
InChI_3D1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1
AuxInfo1/0/N:18,19,13,3,4,1,2,14,15,7,8,5,6,16,17,11,12,9,10,20,23,24,21,22/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s4;s3d11;s7;;;s5s8s14;s6s13;;;s14s17s18;s9s15;s10s15;s11;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s23;/rC:;1,-1.7321,0;-2.9734,-2.9577,0;-3.1229,-.9633,0;-.5,-.866,0;0,-1.7321,0;-2.1472,-2.3944,0;-2.2219,-1.3972,0;1,0,0;1.5,-.866,0;-3.9491,-1.5266,0;-3.8744,-2.5238,0;-1.3209,-2.9577,0;-1.8542,.2139,0;2.5827,.3364,0;-1.4888,-.717,0;-.3653,-2.6629,0;-1.596,1.9266,0;-5.6016,-2.6532,0;-1.2307,.9957,0;1.6691,.7431,0;2.4781,-.6581,0;-4.8501,-1.0927,0;-4.7006,-3.0871,0;-.25,.433,0;1.25,-2.1651,0;-2.936,-3.4563,0;-3.1602,-.4647,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-2.2808,-.0468,0;-2.185,.5888,0;2.7372,.8119,0;3.0717,.2325,0;-1.3415,-1.1948,0;-.7054,-2.2964,0;-2.0615,1.7439,0;-1.1306,2.1093,0;-1.7787,2.392,0;-5.3846,-2.2027,0;-5.8185,-3.1037,0;-6.0521,-2.4363,0;-4.8874,-.5941,0;
DuplicatesChEBI2688_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p0.sdf