DB00518 (550) |
Formula | C12H15N3O2S |
MW | 265.33 |
InChIKey | HXHWSAZORRCQMX-VPQZEOPVNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 34 |
Rotat_Bonds | 6 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.13 |
logP | 3.3163 |
PSA | 92.31 |
MR | 73.2154 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -35.81171 |
PM7_Total_Energy_ev | -3002.2516 |
PM7_Electronic_Energy_ev | -18875.99277 |
PM7_Dipole_Debye | 4.50596 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.224 |
PM7_LUMO_Energy_ev | -0.541 |
PM7_COSMO_Area_square_ang | 293.52 |
PM7_COSMO_Volue_cubic_ang | 303.29 |
PM7_Electron_Affinity_ev | 0.541 |
PM7_Ionization_Energy_ev | 8.224 |
PM7_Energy_Gap_ev | 7.683 |
PM7_Global_Hardness_ev | 3.8415 |
PM7_Global_Softness_ev | 0.2603149811271639 |
PM7_Chemical_Potential_ev | -4.3825 |
PM7_Electronigativity_ev | 4.3825 |
PM7_Back_Donation_Energy_ev | -0.960375 |
PM7_Electrophilicity_ev | 2.4998446244956396 |
OPENEYE_Name | methyl ~{N}-(6-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate |
SMILES | c1cc(cc2c1nc([nH]2)NC(=O)OC)SCCC |
Canonical_SMILES | CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC |
InChI | 1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/f/h14-15H |
InChI_3D | 1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) |
AuxInfo | 1/1/N:9,10,11,2,1,12,3,6,4,5,7,8,13,14,15,16,17,18/F:m/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s9;s11;s4d7;s5s7;s7s8;d8;s8s10;s6s12;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;4.7857,1.3683,0;-.8762,4.5033,0;6.2857,2.2344,0;-.8733,3.5033,0;-.8704,2.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2857,2.2343,0;5.7857,1.3684,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.3762,4.5047,0;-1.3762,4.5018,0;-.8777,5.0033,0;6.7187,1.9845,0;5.8527,2.4844,0;6.5357,2.6675,0;-1.3733,3.5018,0;-.3733,3.5047,0;-1.3704,2.5018,0;-.3704,2.5047,0;2.8483,1.7923,0;4.5358,.0693,0; |
Duplicates | DB00518 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00518.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00518.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00518.sdf |