CompChem-Database: details for selected entry

CHEMBL100270 (293)

FormulaC19H27N3O5
MW377.44
InChIKeyAXMYGQXGTRHHES-YVLNATIJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms54
Number_Heavy_Atoms27
Number_Rings2
Number_Bonds55
Rotat_Bonds10
Unbranched_Chain1
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP0.69
logP2.3334
PSA121.96
MR103.433
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-229.0482
PM7_Total_Energy_ev-4735.25379
PM7_Electronic_Energy_ev-41291.74927
PM7_Dipole_Debye7.24495
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.108
PM7_LUMO_Energy_ev0.001
PM7_COSMO_Area_square_ang363.42
PM7_COSMO_Volue_cubic_ang469.66
PM7_Electron_Affinity_ev-0.001
PM7_Ionization_Energy_ev9.108
PM7_Energy_Gap_ev9.109
PM7_Global_Hardness_ev4.5545
PM7_Global_Softness_ev0.2195630694917115
PM7_Chemical_Potential_ev-4.5535
PM7_Electronigativity_ev4.5535
PM7_Back_Donation_Energy_ev-1.138625
PM7_Electrophilicity_ev2.2762501097815346
OPENEYE_Name~{tert}-butyl (2~{S})-2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESc1cc(ccc1CC(C(=O)N)NC(=O)C2CCCN2C(=O)OC(C)(C)C)O
Canonical_SMILESNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI1/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/f/h21H,20H2
InChI_3D1S/C19H27N3O5/c1-19(2,3)27-18(26)22-10-4-5-15(22)17(25)21-14(16(20)24)11-12-6-8-13(23)9-7-12/h6-9,14-15,23H,4-5,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t14-,15-/m0/s1
AuxInfo1/1/N:14,15,16,10,11,1,2,3,4,12,17,5,6,18,13,8,7,9,19,21,22,20,26,24,23,25,27/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;s10;s7s11;;;;s5;s8s17;s14s15s16;s9s12s13;s8;s7s18;d7;d8;d9;s6;s9s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s21;s21;s22;s26;/rC:5.3115,-.7816,0;3.808,-1.6475,0;5.8132,-1.6527,0;4.3097,-2.5186,0;4.3115,-.7834,0;5.3148,-2.5256,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3603,5.7939,0;.3619,4.7924,0;2.3619,4.7954,0;3.8124,.0831,0;3.3133,.9497,0;1.3619,4.7939,0;.5008,1.5426,0;4.1809,2.4487,0;2.8142,1.8162,0;1.3151,2.6838,0;5.0453,.9478,0;-.3687,3.7913,0;5.8139,-3.3921,0;1.3634,3.7939,0;5.5613,-.3485,0;3.308,-1.6462,0;6.3132,-1.6517,0;4.0579,-2.9506,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.8603,5.7947,0;.8603,5.7932,0;1.3596,6.2939,0;.3611,5.2924,0;.3626,4.2924,0;-.1381,4.7916,0;2.3626,4.2954,0;2.3611,5.2954,0;2.8619,4.7962,0;3.3791,-.1664,0;4.2457,.3327,0;2.88,.7001,0;3.7482,2.6992,0;4.6142,2.6983,0;3.0647,2.249,0;6.3139,-3.3927,0;
DuplicatesCHEMBL100270;CHEMBL329709
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100270.sdf