CompChem-Database: details for selected entry

CHEMBL5199585_t0 (2542562)

FormulaC17H19N3O7S
MW409.41
InChIKeyZDQJEEGIHNBRKH-YGZLFCMANA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms48
Number_Heavy_Atoms28
Number_Rings3
Number_Bonds50
Rotat_Bonds9
Unbranched_Chain2
Chiral_Centers0
ONatoms10
HB_Donor3
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations0
XLogP30
XLogP-2.3
logP3.764
PSA174.37
MR101.125
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-172.109
PM7_Total_Energy_ev-5144.12269
PM7_Electronic_Energy_ev-42255.76032
PM7_Dipole_Debye4.2474
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.523
PM7_LUMO_Energy_ev-1.946
PM7_COSMO_Area_square_ang354.85
PM7_COSMO_Volue_cubic_ang456.32
PM7_Electron_Affinity_ev1.946
PM7_Ionization_Energy_ev9.523
PM7_Energy_Gap_ev7.577
PM7_Global_Hardness_ev3.7885
PM7_Global_Softness_ev0.2639567110993797
PM7_Chemical_Potential_ev-5.7345
PM7_Electronigativity_ev5.7345
PM7_Back_Donation_Energy_ev-0.947125
PM7_Electrophilicity_ev4.340040946284809
OPENEYE_Name3-[3-(cyclopropylsulfonylamino)-3-oxo-propyl]-5-ethyl-7-nitro-1~{H}-indole-2-carboxylic acid
SMILESc1c2c(c([nH]c2c(cc1CC)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)C3CC3
Canonical_SMILESCCc1cc2c(CCC(=O)NS(=O)(=O)C3CC3)c([nH]c2c(c1)[N](=O)O)C(=O)O
InChI1/C17H19N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D1S/C17H20N3O7S/c1-2-9-7-12-11(5-6-14(21)19-28(26,27)10-3-4-10)16(17(22)23)18-15(12)13(8-9)20(24)25/h7-8,10,18H,2-6H2,1H3,(H,19,21)(H,22,23)(H,24,25)
AuxInfo1/1/N:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,22,27,21,24,25,26,28/E:(3,4)(22,23)(24,25)(26,27)/F:14,15,11,12,16,17,1,2,4,13,5,3,7,10,6,8,9,18,19,20,23,27,22,21,24,25,26,28/E:(3,4)(24,25)(26,27)/CRV:20.5,28.6/rA:47nCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s11;s11s12;;s4s14;s5;s10s16;s6s8;s10;s7;s20;d9;d10;d20;;;s9;s13s19d25d26;s1;s2;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s27;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;4.5642,-6.4601,0;5.4121,-6.9903,0;5.4485,-5.9891,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5989,-3.3737,0;.868,2.5138,0;.002,3.0138,0;4.7859,-.3636,0;2.9515,-3.9088,0;1.734,3.0138,0;3.9567,-4.6337,0;5.8589,-4.0158,0;4.7857,1.3684,0;4.9078,-4.3247,0;.8677,-.9978,0;-.4337,1.2545,0;4.2296,-6.8316,0;4.2563,-6.0662,0;5.901,-7.0949,0;5.2244,-7.4538,0;5.9437,-5.9199,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.9334,-3.0021,0;5.2857,1.3684,0;
DuplicatesCHEMBL5199585_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199585_t0.sdf