CompChem-Database: details for selected entry

CHEMBL5199794 (2542787)

FormulaC18H17N7O3S
MW411.44
InChIKeyHYXCUHJMQLHGDS-KSKISLNLNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms46
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds49
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers0
ONatoms10
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors10
Lipinski_Violations0
XLogP30
XLogP0.22
logP4.0163
PSA167.03
MR109.557
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-15.67306
PM7_Total_Energy_ev-4806.03314
PM7_Electronic_Energy_ev-39759.26608
PM7_Dipole_Debye5.28138
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.144
PM7_LUMO_Energy_ev-0.841
PM7_COSMO_Area_square_ang375.29
PM7_COSMO_Volue_cubic_ang445.12
PM7_Electron_Affinity_ev0.841
PM7_Ionization_Energy_ev8.144
PM7_Energy_Gap_ev7.303
PM7_Global_Hardness_ev3.6515
PM7_Global_Softness_ev0.2738600575106121
PM7_Chemical_Potential_ev-4.4925
PM7_Electronigativity_ev4.4925
PM7_Back_Donation_Energy_ev-0.912875
PM7_Electrophilicity_ev2.7635980076680817
OPENEYE_Name3-[[5-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESc1cc(cc(c1)S(=O)(=O)N)Nc2ncc(c(n2)Nc3ccc4c(c3)[nH]c(=O)[nH]4)C
Canonical_SMILESCc1cnc(nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2)Nc1cccc(c1)S(=O)(=O)N
InChI1/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)/f/h21-24H,19H2
InChI_3D1S/C18H17N7O3S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,27)28)25-16(10)21-12-5-6-14-15(8-12)24-18(26)23-14/h2-9H,1H3,(H2,19,27,28)(H2,23,24,26)(H2,20,21,22,25)
AuxInfo1/1/N:18,1,3,5,4,2,7,6,8,9,13,12,14,10,11,15,16,17,23,19,24,25,21,22,20,26,27,28,29/E:(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d8;s2;s6d10;s4d6;s3d7;d5s7;s9;;;s9;s8d16;d15s16;s10s17;s11s17;;s12s15;s13s16;d17;;;s14s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s21;s22;s23;s23;s24;s25;/rC:-5.2006,1.9944,0;.868,.5079,0;-4.3331,1.4969,0;;-5.2006,2.9996,0;.868,-1.5037,0;-3.4656,2.9996,0;-3.4671,-1.0105,0;-2.596,-1.5118,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-3.4656,1.9944,0;-4.3331,3.5073,0;-1.732,-1.0082,0;-2.6018,.4931,0;3.2858,-.5036,0;-2.5932,-2.5118,0;-3.4743,-.0056,0;-1.7307,-.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-4.333,5.5073,0;-.8653,-1.507,0;-2.6003,1.4931,0;4.2858,-.5035,0;-5.333,4.5074,0;-3.333,4.5073,0;-4.333,4.5073,0;-5.6333,1.7438,0;.868,1.0079,0;-4.3332,.9969,0;-.4337,.2487,0;-5.6343,3.2484,0;.8677,-2.0037,0;-3.0318,3.2483,0;-3.8991,-1.2624,0;-2.0932,-2.5104,0;-3.0932,-2.5132,0;-2.5918,-3.0118,0;2.8483,.7865,0;2.8483,-1.7939,0;-4.766,5.7573,0;-3.9,5.7573,0;-.8646,-2.007,0;-2.167,1.7424,0;
DuplicatesCHEMBL5199794
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199794.sdf