CompChem-Database: details for selected entry

CHEMBL100098_t0 (99)

FormulaC17H13N3O6S
MW387.37
InChIKeyASCLGBCMRAJHLB-GPQMBLKYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms41
Number_Heavy_Atoms27
Number_Rings2
Number_Bonds42
Rotat_Bonds7
Unbranched_Chain4
Chiral_Centers0
ONatoms9
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP1.38
logP3.768
PSA153.54
MR96.4104
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-3.83925
PM7_Total_Energy_ev-4764.08468
PM7_Electronic_Energy_ev-33074.41278
PM7_Dipole_Debye4.29121
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.612
PM7_LUMO_Energy_ev-2.033
PM7_COSMO_Area_square_ang377.79
PM7_COSMO_Volue_cubic_ang421.71
PM7_Electron_Affinity_ev2.033
PM7_Ionization_Energy_ev9.612
PM7_Energy_Gap_ev7.579
PM7_Global_Hardness_ev3.7895
PM7_Global_Softness_ev0.2638870563398865
PM7_Chemical_Potential_ev-5.8225
PM7_Electronigativity_ev5.8225
PM7_Back_Donation_Energy_ev-0.947375
PM7_Electrophilicity_ev4.473084344900383
OPENEYE_Name(~{E})-5-[3-[(4-nitrophenyl)sulfonylamino]phenyl]pent-2-en-4-ynehydroxamic acid
SMILESC(#CC=CC(=O)NO)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
Canonical_SMILESONC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)[N](=O)O
InChI1/C17H13N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)/f/h18H
InChI_3D1S/C17H14N3O6S/c21-17(18-22)7-2-1-4-13-5-3-6-14(12-13)19-27(25,26)16-10-8-15(9-11-16)20(23)24/h2-3,5-12,19,22H,(H,18,21)(H,23,24)/b7-2+
AuxInfo1/1/N:2,15,3,1,4,5,16,6,7,8,9,10,11,12,13,14,17,19,18,20,22,26,21,23,24,25,27/E:(8,9)(10,11)(23,24)(25,26)/F:m/E:m/CRV:20.5,27.6/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOOOOSHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;;s1s4d10;d5s10;s6d7;s8d9;s2;w15;s16;s12;s17;s13;s20;d17;d20;;;s19;s14s18d24d25;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s18;s19;s26;/rC:1.7328,-.0038,0;2.5981,-.505,0;-.8675,.4975,0;;-.8675,1.5027,0;-2.6085,6.2681,0;-3.476,4.7656,0;-1.738,5.7655,0;-2.6055,4.263,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4731,5.7656,0;-1.7321,4.7604,0;3.4634,-1.0063,0;4.3301,-.5075,0;5.1954,-1.0088,0;0,3.7604,0;6.0622,-.51,0;-4.3391,6.2656,0;-5.2052,5.7656,0;5.194,-2.0088,0;-4.3391,7.2656,0;-.366,5.1264,0;-1.366,3.3944,0;6.9275,-1.0113,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;-2.6092,6.7681,0;-3.9094,4.5162,0;-1.3057,6.0168,0;-2.607,3.763,0;1.3012,1.7514,0;3.4627,-1.5063,0;4.3309,-.0075,0;.433,4.0104,0;6.0629,-.01,0;7.3609,-.7619,0;
DuplicatesCHEMBL100098_t0;CHEMBL100098_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100098_t0.sdf