CompChem-Database: details for selected entry

DB00501_t1 (534)

FormulaC10H16N6S
MW252.34
InChIKeyAQIXAKUUQRKLND-GAKSAGRZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms17
Number_Rings1
Number_Bonds33
Rotat_Bonds7
Unbranched_Chain5
Chiral_Centers0
ONatoms6
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP-0.63
logP1.37918
PSA114.19
MR69.1831
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol86.28672
PM7_Total_Energy_ev-2736.77246
PM7_Electronic_Energy_ev-17924.545
PM7_Dipole_Debye3.64151
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.648
PM7_LUMO_Energy_ev0.025
PM7_COSMO_Area_square_ang278.99
PM7_COSMO_Volue_cubic_ang313.54
PM7_Electron_Affinity_ev-0.025
PM7_Ionization_Energy_ev8.648
PM7_Energy_Gap_ev8.673
PM7_Global_Hardness_ev4.3365
PM7_Global_Softness_ev0.23060071486221606
PM7_Chemical_Potential_ev-4.3115
PM7_Electronigativity_ev4.3115
PM7_Back_Donation_Energy_ev-1.084125
PM7_Electrophilicity_ev2.1433220627233944
OPENEYE_Name1-cyano-2-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC(#N)NC(=NC)NCCSCc1c([nH]cn1)C
Canonical_SMILESN#CN/C(=NC)/NCCSCc1nc[nH]c1C
InChI1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/f/h13-15H
InChI_3D1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
AuxInfo1/1/N:6,7,9,10,8,1,2,4,3,5,11,15,16,13,14,12,17/F:m/rA:33nCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHH/rB:;;d3;;s4;;s3;;s9;t1;d2s3;s1s5;s2s4;w5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;/rC:-2.7221,-6.6776,0;1.3131,.9519,0;;-.3065,.9519,0;-2.5388,-4.9553,0;-1.2577,1.2606,0;-1.1389,-5.9752,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-2.3166,-7.5917,0;1.0014,0,0;-3.1276,-5.7635,0;.5007,1.5426,0;-1.5444,-5.0611,0;-2.9443,-4.0412,0;-1.1777,-1.6165,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-1.5959,-6.178,0;-.6818,-5.7724,0;-.9361,-6.4322,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.9513,-3.5274,0;-2.7596,-2.9385,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.6248,-5.7106,0;.4999,2.0426,0;-3.4415,-3.9883,0;
DuplicatesDB00501_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t1.sdf