CompChem-Database: details for selected entry

CHEMBL100203 (224)

FormulaC11H12N2S2
MW236.35
InChIKeyLQNRJKXALVHLGB-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms15
Number_Rings3
Number_Bonds29
Rotat_Bonds0
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.48
logP3.3711
PSA71.36
MR66.5
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol65.50766
PM7_Total_Energy_ev-2238.20605
PM7_Electronic_Energy_ev-14474.22056
PM7_Dipole_Debye3.04709
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.104
PM7_LUMO_Energy_ev-0.607
PM7_COSMO_Area_square_ang240.22
PM7_COSMO_Volue_cubic_ang267.41
PM7_Electron_Affinity_ev0.607
PM7_Ionization_Energy_ev8.104
PM7_Energy_Gap_ev7.497
PM7_Global_Hardness_ev3.7485
PM7_Global_Softness_ev0.2667733760170735
PM7_Chemical_Potential_ev-4.3555
PM7_Electronigativity_ev4.3555
PM7_Back_Donation_Energy_ev-0.937125
PM7_Electrophilicity_ev2.5303961918100573
OPENEYE_Name3,10,12-trimethyl-8,11-dithia-3,4-diazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2(6),4,9-tetraene
SMILESc1c2c(n(n1)C)-c3c(c(sc3C)C)SC2
Canonical_SMILESCc1sc(c2c1c1c(CS2)cnn1C)C
InChI1/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3
InChI_3D1S/C11H12N2S2/c1-6-9-10-8(4-12-13(10)3)5-14-11(9)7(2)15-6/h4H,5H2,1-3H3
AuxInfo1/0/N:9,10,11,1,8,6,7,3,2,5,4,12,13,15,14/rA:27nCCCCCCCCCCCNNSSHHHHHHHHHHHH/rB:;s1;s2;s2d3;d2;d4;s3;s6;s7;;d1;s5s11s12;s6s7;s4s8;s1;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.1055,1.0028,0;-2.6042,.3489,0;-1.0917,1.2125,0;-3.1084,1.2125,0;-1.5959,.3392,0;-3.2698,-.3975,0;-4.0855,.9998,0;-1.5931,2.0865,0;-3.0571,-1.3746,0;-4.8318,1.6654,0;-1.1293,-1.3882,0;;-.9213,-.4101,0;-4.1854,.0047,0;-2.6014,2.0865,0;.2661,1.3374,0;-1.6795,2.579,0;-1.1229,2.2566,0;-3.5457,-1.481,0;-2.5685,-1.2683,0;-2.9508,-1.8632,0;-5.1646,1.2922,0;-4.4991,2.0385,0;-5.205,1.9982,0;-1.6183,-1.2842,0;-.6402,-1.4922,0;-1.2333,-1.8773,0;
DuplicatesCHEMBL100203
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100203.sdf