CompChem-Database: details for selected entry

DB00518 (550)

FormulaC12H15N3O2S
MW265.33
InChIKeyHXHWSAZORRCQMX-VPQZEOPVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds34
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.13
logP3.3163
PSA92.31
MR73.2154
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-35.81171
PM7_Total_Energy_ev-3002.2516
PM7_Electronic_Energy_ev-18875.99277
PM7_Dipole_Debye4.50596
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.224
PM7_LUMO_Energy_ev-0.541
PM7_COSMO_Area_square_ang293.52
PM7_COSMO_Volue_cubic_ang303.29
PM7_Electron_Affinity_ev0.541
PM7_Ionization_Energy_ev8.224
PM7_Energy_Gap_ev7.683
PM7_Global_Hardness_ev3.8415
PM7_Global_Softness_ev0.2603149811271639
PM7_Chemical_Potential_ev-4.3825
PM7_Electronigativity_ev4.3825
PM7_Back_Donation_Energy_ev-0.960375
PM7_Electrophilicity_ev2.4998446244956396
OPENEYE_Namemethyl ~{N}-(6-propylsulfanyl-1~{H}-benzimidazol-2-yl)carbamate
SMILESc1cc(cc2c1nc([nH]2)NC(=O)OC)SCCC
Canonical_SMILESCCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC
InChI1/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_3D1S/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)
AuxInfo1/1/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;
DuplicatesDB00518
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