CompChem-Database: details for selected entry

CHEMBL5199981_s0_p7 (2542976)

FormulaC15H17N3O5
MW319.32
InChIKeyAVEKZCPBKVYYRQ-GPQMBLKYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms41
Number_Heavy_Atoms23
Number_Rings3
Number_Bonds43
Rotat_Bonds7
Unbranched_Chain1
Chiral_Centers1
ONatoms8
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP-1.59
logP1.5965
PSA121.12
MR85.0195
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-89.67042
PM7_Total_Energy_ev-4103.93977
PM7_Electronic_Energy_ev-29155.32749
PM7_Dipole_Debye13.87686
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.127
PM7_LUMO_Energy_ev-1.722
PM7_COSMO_Area_square_ang323.57
PM7_COSMO_Volue_cubic_ang363.56
PM7_Electron_Affinity_ev1.722
PM7_Ionization_Energy_ev8.127
PM7_Energy_Gap_ev6.405
PM7_Global_Hardness_ev3.2025
PM7_Global_Softness_ev0.312256049960968
PM7_Chemical_Potential_ev-4.9245
PM7_Electronigativity_ev4.9245
PM7_Back_Donation_Energy_ev-0.800625
PM7_Electrophilicity_ev3.7862139344262293
OPENEYE_Name(1~{R},3~{S})-1-[[5-(2,4-dihydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESc1cc(cc(c1c2nnc(o2)C[NH+]3CCCC(C3)C(=O)[O-])O)O
Canonical_SMILESOC(=O)[C@H]1CCC[N@H+](C1)Cc1nnc(o1)c1ccc(cc1O)O
InChI1/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/f/h18H
InChI_3D1S/C15H17N3O5/c19-10-3-4-11(12(20)6-10)14-17-16-13(23-14)8-18-5-1-2-9(7-18)15(21)22/h3-4,6,9,19-20H,1-2,5,7-8H2,(H,21,22)/p+1/t9-/m0/s1
AuxInfo1/1/N:10,11,2,1,12,3,13,15,14,5,4,6,8,7,9,17,16,18,21,22,19,23,20/E:(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNN+OOOOO-HHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s10;s10;;s9s11s13;s8;d7;d8s16;s12s13s15;d9;s7s8;s5;s6;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s18;/rC:-4.3915,6.1786,0;-5.3619,6.4204,0;-5.7863,4.738,0;-4.1171,5.2115,0;-6.0606,5.705,0;-4.8131,4.4863,0;-3.1468,4.9698,0;-1.7718,4.1135,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;-2.379,5.6129,0;-1.5289,5.0835,0;0,2.0104,0;3.2333,.0331,0;-2.7694,4.0388,0;-7.0299,5.951,0;-4.5402,3.5243,0;2.9341,1.7391,0;-4.0437,6.5378,0;-5.4983,6.9014,0;-6.1357,4.3803,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-7.3787,5.5929,0;-4.0554,3.402,0;.3221,2.3928,0;
DuplicatesCHEMBL5199981_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199981_s0_p7.sdf