CompChem-Database: details for selected entry

CHEMBL5199644_t0 (2542628)

FormulaC15H18N4O4S
MW350.39
InChIKeySQPTXFYIUIXZGC-HCKMINDGNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds44
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP0.24
logP2.3819
PSA121.7
MR87.6219
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-51.41185
PM7_Total_Energy_ev-4185.70487
PM7_Electronic_Energy_ev-29726.60094
PM7_Dipole_Debye8.00046
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.24
PM7_LUMO_Energy_ev-0.865
PM7_COSMO_Area_square_ang362.48
PM7_COSMO_Volue_cubic_ang394.67
PM7_Electron_Affinity_ev0.865
PM7_Ionization_Energy_ev9.24
PM7_Energy_Gap_ev8.375
PM7_Global_Hardness_ev4.1875
PM7_Global_Softness_ev0.23880597014925373
PM7_Chemical_Potential_ev-5.0525
PM7_Electronigativity_ev5.0525
PM7_Back_Donation_Energy_ev-1.046875
PM7_Electrophilicity_ev3.0480902985074625
OPENEYE_Name~{N}-cyclopropyl-5-hydroxy-1-[4-(methylsulfamoylmethyl)phenyl]pyrazole-3-carboxamide
SMILESc1cc(ccc1CS(=O)(=O)NC)n2c(cc(n2)C(=O)NC3CC3)O
Canonical_SMILESCNS(=O)(=O)Cc1ccc(cc1)n1nc(cc1O)C(=O)NC1CC1
InChI1/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)/f/h17H
InChI_3D1S/C15H18N4O4S/c1-16-24(22,23)9-10-2-6-12(7-3-10)19-14(20)8-13(18-19)15(21)17-11-4-5-11/h2-3,6-8,11,16,20H,4-5,9H2,1H3,(H,17,21)
AuxInfo1/1/N:14,1,2,11,12,3,4,5,15,6,13,7,8,9,10,19,18,16,17,23,20,21,22,24/E:(2,3)(4,5)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;;s11;s11s12;;s6;d8;s7s9s16;s10s13;s14;d10;;;s9;s15s19d21d22;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s18;s19;s23;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;-3.4224,.0152,0;-3.9529,.8628,0;-2.9517,.8996,0;7.2414,3.779,0;5.1292,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;7.0321,2.8011,0;-1.466,2.2385,0;6.3883,1.5419,0;5.773,3.4449,0;1.5883,-.8097,0;6.0806,2.4934,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-3.7938,-.3196,0;-3.0283,-.2927,0;-4.0576,1.3517,0;-4.4163,.675,0;-2.8827,1.3948,0;7.7303,3.6743,0;6.7525,3.8836,0;7.3461,4.2679,0;5.283,1.71,0;4.9753,2.6615,0;-1.8964,.102,0;7.4032,2.466,0;2.0856,-.7581,0;
DuplicatesCHEMBL5199644_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199644_t0.sdf