CompChem-Database: details for selected entry

CHEMBL100396_s0_p0 (417)

FormulaC15H17NOS2
MW291.43
InChIKeyFPGHAZYRZGGSPR-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms36
Number_Heavy_Atoms19
Number_Rings4
Number_Bonds39
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers1
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.54
logP3.3277
PSA79.95
MR85.0678
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol12.73635
PM7_Total_Energy_ev-2906.41892
PM7_Electronic_Energy_ev-20975.5947
PM7_Dipole_Debye1.83206
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.786
PM7_LUMO_Energy_ev-1.091
PM7_COSMO_Area_square_ang287.8
PM7_COSMO_Volue_cubic_ang335.12
PM7_Electron_Affinity_ev1.091
PM7_Ionization_Energy_ev8.786
PM7_Energy_Gap_ev7.695
PM7_Global_Hardness_ev3.8475
PM7_Global_Softness_ev0.2599090318388564
PM7_Chemical_Potential_ev-4.9385
PM7_Electronigativity_ev4.9385
PM7_Back_Donation_Energy_ev-0.961875
PM7_Electrophilicity_ev3.169432391163093
OPENEYE_Name(3~{R})-3-[5-(2-thienyl)-2-thienyl]quinuclidin-3-ol
SMILESc1cc(sc1)c2ccc(s2)C3(CN4CCC3CC4)O
Canonical_SMILESO[C@]1(CN2CC[C@H]1CC2)c1ccc(s1)c1cccs1
InChI1/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2
InChI_3D1S/C15H17NOS2/c17-15(10-16-7-5-11(15)6-8-16)14-4-3-13(19-14)12-2-1-9-18-12/h1-4,9,11,17H,5-8,10H2/t15-/m0/s1
AuxInfo1/0/N:1,2,3,4,9,10,11,12,5,13,14,6,7,8,15,16,17,18,19/E:(5,6)(7,8)/rA:36cCCCCCCCCCCCCCCCNOSSHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3s6;d4;;;s9;s10;;s9s10;s8s13s14;s11s12s13;s15;s5s6;s7s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;/rC:.8909,-5.8112,0;1.4499,-4.9802,0;2.0506,-2.89,0;2.0162,-1.8891,0;-.0699,-5.5343,0;.8342,-4.1903,0;1.1099,-3.2291,0;1.0543,-1.6102,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;2.1826,.3376,0;-.1095,-4.5347,0;.4917,-2.4425,0;1.0619,-6.2811,0;1.9496,-4.9627,0;2.4646,-3.1704,0;2.4108,-1.582,0;-.4634,-5.8428,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;2.3541,.8073,0;
DuplicatesCHEMBL100396_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100396_s0_p0.sdf