CompChem-Database: details for selected entry

ChEBI2617_p0 (698)

FormulaC15H25NO4
MW283.37
InChIKeyDRVWTOSBCBKXOR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms20
Number_Rings2
Number_Bonds46
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers3
ONatoms5
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.27
logP0.6398
PSA70
MR79.9746
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-169.70366
PM7_Total_Energy_ev-3547.32394
PM7_Electronic_Energy_ev-27192.67632
PM7_Dipole_Debye3.36352
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.102
PM7_LUMO_Energy_ev0.261
PM7_COSMO_Area_square_ang299.77
PM7_COSMO_Volue_cubic_ang362.47
PM7_Electron_Affinity_ev-0.261
PM7_Ionization_Energy_ev9.102
PM7_Energy_Gap_ev9.363
PM7_Global_Hardness_ev4.6815
PM7_Global_Softness_ev0.21360674997329915
PM7_Chemical_Potential_ev-4.4205
PM7_Electronigativity_ev4.4205
PM7_Back_Donation_Energy_ev-1.170375
PM7_Electrophilicity_ev2.0870255527074657
OPENEYE_Name[(4~{R},8~{S})-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{S})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILESC1=C(C2CCCN2C1)COC(=O)C(C(C)C)(C(C)O)O
Canonical_SMILESCC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C
InChI1/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3
InChI_3D1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
AuxInfo1/0/N:9,10,11,5,6,1,7,4,12,13,14,2,8,3,15,16,18,17,19,20/E:(1,2)/rA:45cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;;;;s2;s9s10;s11;s3s13s14;s4s7s8;d3;s14;s15;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s18;s19;/rC:;.5841,.8125,0;-1.0226,2.9146,0;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;-2.5996,4.4998,0;-3.2353,3.2366,0;.5627,4.4916,0;.2704,1.762,0;-2.2858,3.5503,0;-.3868,4.1778,0;-1.3363,3.8641,0;1.5417,-.4924,0;-1.688,2.1681,0;-.7005,5.1273,0;-1.65,4.8136,0;-.0434,2.7115,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;-2.1248,4.6567,0;-3.0743,4.343,0;-2.7564,4.9746,0;-3.0784,2.7618,0;-3.3922,3.7113,0;-3.7101,3.0797,0;.7196,4.0168,0;.4058,4.9663,0;1.0375,4.6484,0;-.2044,1.6051,0;.7451,1.9189,0;-2.1289,3.0756,0;-.2299,3.7031,0;-.3678,5.5005,0;-1.3173,5.1868,0;
DuplicatesChEBI2617_p0;ChEBI9361_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2617_p0.sdf