CompChem-Database: details for selected entry

CHEMBL100252_t0 (274)

FormulaC17H13N3O2
MW291.31
InChIKeyIPTNFGIFSWVJCP-LILDFLRNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds38
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.59
logP3.0035
PSA67.01
MR87.1224
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol23.28028
PM7_Total_Energy_ev-3411.44599
PM7_Electronic_Energy_ev-22831.21316
PM7_Dipole_Debye2.85026
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.493
PM7_LUMO_Energy_ev-1.045
PM7_COSMO_Area_square_ang309.15
PM7_COSMO_Volue_cubic_ang331.56
PM7_Electron_Affinity_ev1.045
PM7_Ionization_Energy_ev8.493
PM7_Energy_Gap_ev7.448
PM7_Global_Hardness_ev3.724
PM7_Global_Softness_ev0.26852846401718583
PM7_Chemical_Potential_ev-4.769
PM7_Electronigativity_ev4.769
PM7_Back_Donation_Energy_ev-0.931
PM7_Electrophilicity_ev3.0536198979591838
OPENEYE_Name6-[2-(4-pyridyl)-1~{H}-indol-5-yl]-4~{H}-1,4-oxazin-3-one
SMILESc1cc2c(cc1C3=CNC(=O)CO3)cc([nH]2)c4ccncc4
Canonical_SMILESO=C1COC(=CN1)c1ccc2c(c1)cc([nH]2)c1ccncc1
InChI1/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)/f/h19H
InChI_3D1S/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)
AuxInfo1/1/N:1,2,3,4,7,8,5,6,14,17,10,11,9,12,13,15,16,18,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5s6;s3d4;s1d5;s2d9;d6s10;;s11d14;;s16;s7d8;s12s13;s14s16;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;2.6938,-.3125,0;5.7884,1.3699,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;;1.736,1.0058,0;3.2858,.5023,0;-1.7351,.0027,0;-.8653,-.5013,0;-2.6048,-1.4986,0;-1.7351,-2.0025,0;6.2962,.5025,0;2.6938,1.3169,0;-2.6004,-.4986,0;-3.4723,-1.996,0;-.8609,-1.5064,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;2.8483,-.788,0;6.0371,1.8037,0;6.0373,-.7988,0;-1.735,.5027,0;-1.4158,-2.3873,0;-2.0578,-2.3844,0;2.8483,1.7924,0;-3.0331,-.2479,0;
DuplicatesCHEMBL100252_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.sdf