CompChem-Database: details for selected entry

ChEBI2783_p0_t0 (824)

FormulaC21H22N2O4
MW366.42
InChIKeySXLKMYFJLWDXFU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms27
Number_Rings6
Number_Bonds54
Rotat_Bonds2
Unbranched_Chain2
Chiral_Centers4
ONatoms6
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1
logP2.0365
PSA67.87
MR104.1
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-108.23064
PM7_Total_Energy_ev-4429.58919
PM7_Electronic_Energy_ev-39106.08469
PM7_Dipole_Debye3.83733
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.516
PM7_LUMO_Energy_ev-0.451
PM7_COSMO_Area_square_ang337.83
PM7_COSMO_Volue_cubic_ang415.07
PM7_Electron_Affinity_ev0.451
PM7_Ionization_Energy_ev8.516
PM7_Energy_Gap_ev8.065
PM7_Global_Hardness_ev4.0325
PM7_Global_Softness_ev0.24798512089274644
PM7_Chemical_Potential_ev-4.4835
PM7_Electronigativity_ev4.4835
PM7_Back_Donation_Energy_ev-1.008125
PM7_Electrophilicity_ev2.492470210787353
OPENEYE_Namemethyl (1~{R},12~{R},16~{S},19~{R},22~{R})-14-oxo-15-oxa-8,19-diazahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2,4,6,9-tetraene-10-carboxylate
SMILESc1ccc2c(c1)C34C(=C(CC56C3N(CCC5OC(=O)C6)CC4)C(=O)OC)N2
Canonical_SMILESCOC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CC(=O)O[C@H]5CCN2CC4)cccc3
InChI1/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3
InChI_3D1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/t15-,19-,20-,21-/m0/s1
AuxInfo1/0/N:21,1,2,3,4,13,14,15,16,11,12,7,5,6,18,9,8,10,17,20,19,22,23,24,25,27,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s7;s9;;;s13;s14;;s13;s5s8s14s17;s11s12s17s18;;s6s8;s15s16s17;d9;d10;s9s18;s10s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;3.4962,2.4752,0;2.5827,2.0685,0;5.5097,1.8439,0;3.6008,3.4697,0;4.3052,1.8874,0;4.5097,1.8439,0;4.9052,-.6894,0;1.7045,.1497,0;3.9917,-1.0962,0;2.2045,-.7163,0;3.2872,.4862,0;5.0097,.3051,0;2.4781,1.0739,0;4.2007,.8929,0;2.8963,5.052,0;1.6691,2.4752,0;3.1826,-.5084,0;6.0975,2.653,0;4.5143,3.8765,0;5.8187,.8929,0;2.7917,4.0575,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;4.5244,2.3368,0;4.7859,1.7496,0;4.0207,1.9479,0;4.562,2.3412,0;5.404,-.6545,0;5.0262,-1.1746,0;1.3,-.1441,0;1.3699,.5213,0;4.2712,-1.5107,0;3.632,-1.4435,0;2.359,-1.1918,0;1.7477,-.9196,0;2.8542,.2362,0;5.4427,.0551,0;2.399,5.1043,0;3.3935,4.9998,0;2.9485,5.5493,0;1.5652,2.9643,0;
DuplicatesChEBI2783_p0_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p0_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p0_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2783_p0_t0.sdf