CompChem-Database: details for selected entry

DB00501_t0 (533)

FormulaC10H16N6S
MW252.34
InChIKeyAQIXAKUUQRKLND-OYTYBXLCNA-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_Acceptors2
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_mol80.83659
PM7_Total_Energy_ev-2736.99738
PM7_Electronic_Energy_ev-18029.23214
PM7_Dipole_Debye4.79416
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.792
PM7_LUMO_Energy_ev-0.106
PM7_COSMO_Area_square_ang278.21
PM7_COSMO_Volue_cubic_ang314.04
PM7_Electron_Affinity_ev0.106
PM7_Ionization_Energy_ev8.792
PM7_Energy_Gap_ev8.686
PM7_Global_Hardness_ev4.343
PM7_Global_Softness_ev0.23025558369790466
PM7_Chemical_Potential_ev-4.449
PM7_Electronigativity_ev4.449
PM7_Back_Donation_Energy_ev-1.08575
PM7_Electrophilicity_ev2.278793575869215
OPENEYE_Name2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESC(#N)N=C(NC)NCCSCc1c([nH]cn1)C
Canonical_SMILESN#C/N=C(NCCSCc1nc[nH]c1C)/NC
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/h12-13,15H
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;s1w5;s2s4;s5s7;s5s9;s8s10;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-5.3386,-2.9154,0;1.3131,.9519,0;;-.3065,.9519,0;-3.9387,-3.9353,0;-1.2577,1.2606,0;-5.5219,-4.6377,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;-6.333,-2.8096,0;1.0014,0,0;-4.3442,-3.0212,0;.5007,1.5426,0;-4.5275,-4.7436,0;-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;-5.469,-4.1405,0;-5.5748,-5.1349,0;-6.0191,-4.5848,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-1.3625,-2.7191,0;-2.1707,-2.1303,0;.4999,2.0426,0;-4.3248,-5.2006,0;-2.7415,-4.4982,0;
DuplicatesDB00501_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00501_t0.sdf