DB00501_t1 (534) |
Formula | C10H16N6S |
MW | 252.34 |
InChIKey | AQIXAKUUQRKLND-GAKSAGRZNA-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 | 3 |
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 | 86.28672 |
PM7_Total_Energy_ev | -2736.77246 |
PM7_Electronic_Energy_ev | -17924.545 |
PM7_Dipole_Debye | 3.64151 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.648 |
PM7_LUMO_Energy_ev | 0.025 |
PM7_COSMO_Area_square_ang | 278.99 |
PM7_COSMO_Volue_cubic_ang | 313.54 |
PM7_Electron_Affinity_ev | -0.025 |
PM7_Ionization_Energy_ev | 8.648 |
PM7_Energy_Gap_ev | 8.673 |
PM7_Global_Hardness_ev | 4.3365 |
PM7_Global_Softness_ev | 0.23060071486221606 |
PM7_Chemical_Potential_ev | -4.3115 |
PM7_Electronigativity_ev | 4.3115 |
PM7_Back_Donation_Energy_ev | -1.084125 |
PM7_Electrophilicity_ev | 2.1433220627233944 |
OPENEYE_Name | 1-cyano-2-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine |
SMILES | C(#N)NC(=NC)NCCSCc1c([nH]cn1)C |
Canonical_SMILES | N#CN/C(=NC)/NCCSCc1nc[nH]c1C |
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/h13-15H |
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;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; |
Duplicates | DB00501_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 |