CHEMBL5199590_p7 (2542573) |
Formula | C19H30NO2S |
MW | 336.51 |
InChIKey | BNCOVXQTJHOJCY-YKFMXBKJNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 53 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 55 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 5 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.3 |
logP | 4.2228 |
PSA | 59.2 |
MR | 103.114 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 47.7266 |
PM7_Total_Energy_ev | -3686.76242 |
PM7_Electronic_Energy_ev | -32725.80085 |
PM7_Dipole_Debye | 2.02163 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.008 |
PM7_LUMO_Energy_ev | -3.427 |
PM7_COSMO_Area_square_ang | 338.98 |
PM7_COSMO_Volue_cubic_ang | 430.2 |
PM7_Electron_Affinity_ev | 3.427 |
PM7_Ionization_Energy_ev | 12.008 |
PM7_Energy_Gap_ev | 8.581 |
PM7_Global_Hardness_ev | 4.2905 |
PM7_Global_Softness_ev | 0.23307306840694558 |
PM7_Chemical_Potential_ev | -7.7175 |
PM7_Electronigativity_ev | 7.7175 |
PM7_Back_Donation_Energy_ev | -1.072625 |
PM7_Electrophilicity_ev | 6.940893398205337 |
OPENEYE_Name | (3~{R},4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-methoxyphenyl)-3,9-dimethyl-3-methylsulfanyl-2,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-4-ol |
SMILES | c1cc(ccc1C2CCC(C3[NH+]2C(C(CC3)(C)SC)O)C)OC |
Canonical_SMILES | CS[C@]1(C)CC[C@H]2[N@H+]([C@H]1O)[C@H](CC[C@@H]2C)c1ccc(cc1)OC |
InChI | 1/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/fC19H30NO2S/h20H/q+1 |
InChI_3D | 1S/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/t13-,16+,17+,18-,19+/m0/s1 |
AuxInfo | 1/1/N:16,17,18,19,8,1,2,3,4,7,9,10,12,5,6,13,11,14,15,20,21,22,23/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;s8;s9s12;;s10s14;s12;s15;;;s11s13s14;s14;s6s18;s15s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:-1.258,-2.6607,0;.0641,-3.7842,0;-1.9089,-3.4267,0;-.5868,-4.5502,0;-.2748,-2.8433,0;-1.5766,-4.3753,0;-.0051,-1.0055,0;;2.6077,.4925,0;3.4775,-.0189,0;.8584,-1.5098,0;.8685,.5011,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.4717,-1.026,0;-.253,1.8445,0;5.1971,-.7338,0;-3.2079,-4.9576,0;4.3922,-3.6174,0;1.7315,-1.0158,0;1.462,-2.8545,0;-2.2242,-5.1374,0;4.0575,-2.675,0;-1.4254,-2.1896,0;.5561,-3.8734,0;-2.4005,-3.3354,0;-.4173,-5.0206,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;3.6519,.4497,0;3.9693,-.1089,0;1.1769,-1.8952,0;1.1917,.8826,0;2.1696,-.2603,0;2.9143,-1.907,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;5.2806,-1.2267,0;5.1136,-.2408,0;5.6901,-.6503,0;-3.118,-4.4657,0;-3.2978,-5.4494,0;-3.6997,-4.8677,0;3.9211,-3.7847,0;4.8634,-3.45,0;4.5596,-4.0885,0;1.6299,-3.3255,0;1.3003,-.7626,0; |
Duplicates | CHEMBL5199590_p7;CHEMBL5200973_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.sdf |