CompChem-Database: details for selected entry

CHEMBL100186 (208)

FormulaC13H14N2O2S
MW262.33
InChIKeySAOBRONRQPLGDZ-YHMJCDSINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms18
Number_Rings3
Number_Bonds34
Rotat_Bonds1
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.71
logP2.9205
PSA78.6
MR80.1619
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-35.14516
PM7_Total_Energy_ev-2925.38613
PM7_Electronic_Energy_ev-19297.03026
PM7_Dipole_Debye7.13526
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.595
PM7_LUMO_Energy_ev-0.79
PM7_COSMO_Area_square_ang271.01
PM7_COSMO_Volue_cubic_ang293.1
PM7_Electron_Affinity_ev0.79
PM7_Ionization_Energy_ev7.595
PM7_Energy_Gap_ev6.805
PM7_Global_Hardness_ev3.4025
PM7_Global_Softness_ev0.29390154298310067
PM7_Chemical_Potential_ev-4.1925
PM7_Electronigativity_ev4.1925
PM7_Back_Donation_Energy_ev-0.850625
PM7_Electrophilicity_ev2.5829619764878764
OPENEYE_Name(2~{S})-9-methoxy-2-methyl-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
SMILESc1cc2c(cc1OC)c3c(s2)C(=O)NCC(N3)C
Canonical_SMILESCOc1ccc2c(c1)c1N[C@@H](C)CNC(=O)c1s2
InChI1/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/f/h14H
InChI_3D1S/C13H14N2O2S/c1-7-6-14-13(16)12-11(15-7)9-5-8(17-2)3-4-10(9)18-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)/t7-/m0/s1
AuxInfo1/1/N:12,13,1,2,3,10,11,6,4,7,5,8,9,15,14,16,17,18/F:m/rA:32cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;s8;;s10;s11;;s5s11;s9s10;d9;s6s13;s7s8;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;.4551,4.2699,0;2.1921,4.7493,0;2.666,3.8687,0;4.0818,2.84,0;1,-1.7321,0;2.273,2.9491,0;1.2082,4.9278,0;-.4644,4.6629,0;1.5,-.866,0;-.309,2.6831,0;-.25,-.433,0;-1,.866,0;2,.866,0;2.1697,5.2488,0;2.6741,4.8823,0;3.0425,4.1976,0;4.3757,3.2446,0;3.7879,2.4355,0;4.4863,2.5462,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.6019,2.5726,0;1.0752,5.4098,0;
DuplicatesCHEMBL100186;CHEMBL317027;CHEMBL4578861_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100186.sdf