DB00501_t0 (533) |
Formula | C10H16N6S |
MW | 252.34 |
InChIKey | AQIXAKUUQRKLND-OYTYBXLCNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 17 |
Number_Rings | 1 |
Number_Bonds | 33 |
Rotat_Bonds | 7 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.63 |
logP | 1.37918 |
PSA | 114.19 |
MR | 69.1831 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 80.83659 |
PM7_Total_Energy_ev | -2736.99738 |
PM7_Electronic_Energy_ev | -18029.23214 |
PM7_Dipole_Debye | 4.79416 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.792 |
PM7_LUMO_Energy_ev | -0.106 |
PM7_COSMO_Area_square_ang | 278.21 |
PM7_COSMO_Volue_cubic_ang | 314.04 |
PM7_Electron_Affinity_ev | 0.106 |
PM7_Ionization_Energy_ev | 8.792 |
PM7_Energy_Gap_ev | 8.686 |
PM7_Global_Hardness_ev | 4.343 |
PM7_Global_Softness_ev | 0.23025558369790466 |
PM7_Chemical_Potential_ev | -4.449 |
PM7_Electronigativity_ev | 4.449 |
PM7_Back_Donation_Energy_ev | -1.08575 |
PM7_Electrophilicity_ev | 2.278793575869215 |
OPENEYE_Name | 2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine |
SMILES | C(#N)N=C(NC)NCCSCc1c([nH]cn1)C |
Canonical_SMILES | N#C/N=C(NCCSCc1nc[nH]c1C)/NC |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB00501_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 |