CompChem-Database: details for selected entry

CHEMBL102783_p0_t0 (2898)

FormulaC12H15N7S2
MW321.42
InChIKeyYCQOPOIWRUBIBC-CVUNFCPNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms36
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds37
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.87
logP2.2727
PSA171.08
MR93.2721
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol128.84739
PM7_Total_Energy_ev-3331.32546
PM7_Electronic_Energy_ev-22926.01077
PM7_Dipole_Debye1.58479
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.492
PM7_LUMO_Energy_ev-1.226
PM7_COSMO_Area_square_ang337.85
PM7_COSMO_Volue_cubic_ang361.36
PM7_Electron_Affinity_ev1.226
PM7_Ionization_Energy_ev8.492
PM7_Energy_Gap_ev7.266
PM7_Global_Hardness_ev3.633
PM7_Global_Softness_ev0.2752546105147261
PM7_Chemical_Potential_ev-4.859
PM7_Electronigativity_ev4.859
PM7_Back_Donation_Energy_ev-0.90825
PM7_Electrophilicity_ev3.2493642994770164
OPENEYE_Name(1~{Z})-5-amino-~{N}-methyl-3-[4-[[(~{Z})-~{N}-methyl-~{C}-sulfanyl-carbonimidoyl]amino]phenyl]-1,2,4-triazole-1-carboximidothioic acid
SMILESc1cc(ccc1c2nc(n(n2)C(=NC)S)N)NC(=NC)S
Canonical_SMILESC/N=C(/Nc1ccc(cc1)c1nn(c(n1)N)/C(=N/C)/S)S
InChI1/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20)/f/h16,20-21H,13H2
InChI_3D1S/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20)
AuxInfo1/1/N:12,11,1,2,3,4,5,6,7,8,10,9,18,16,15,19,13,14,17,21,20/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCNNNNNNNSSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s7d8;d7;w9s11;w10s12;s8s9s14;s8;s6s10;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s18;s18;s19;s20;s21;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;1.9455,-4.1604,0;-1.3705,4.0413,0;2.1245,-5.8832,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;2.5323,-4.9701,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;.363,3.0439,0;.9509,-4.2637,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;1.6679,-5.6792,0;2.581,-6.0871,0;1.9205,-6.3397,0;-2.3633,1.7495,0;-2.6306,.9257,0;2.8507,-3.1957,0;.3623,3.5439,0;.7469,-4.7202,0;
DuplicatesCHEMBL102783_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102783_p0_t0.sdf