CHEMBL100178_p7 (195) |
Formula | C18H22NO |
MW | 268.38 |
InChIKey | VPMJRXBIGDTSRT-YORUQHMFNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 44 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.87 |
logP | 4.2395 |
PSA | 25.84 |
MR | 86.5804 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 141.42754 |
PM7_Total_Energy_ev | -2982.60498 |
PM7_Electronic_Energy_ev | -23126.47322 |
PM7_Dipole_Debye | 8.85568 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.158 |
PM7_LUMO_Energy_ev | -3.62 |
PM7_COSMO_Area_square_ang | 304.59 |
PM7_COSMO_Volue_cubic_ang | 355.16 |
PM7_Electron_Affinity_ev | 3.62 |
PM7_Ionization_Energy_ev | 12.158 |
PM7_Energy_Gap_ev | 8.538 |
PM7_Global_Hardness_ev | 4.269 |
PM7_Global_Softness_ev | 0.23424689622862496 |
PM7_Chemical_Potential_ev | -7.889 |
PM7_Electronigativity_ev | 7.889 |
PM7_Back_Donation_Energy_ev | -1.06725 |
PM7_Electrophilicity_ev | 7.289332513469197 |
OPENEYE_Name | (2~{S},3~{S})-3-benzyloxy-2-phenyl-piperidin-1-ium |
SMILES | c1ccc(cc1)C2C(CCC[NH2+]2)OCc3ccccc3 |
Canonical_SMILES | c1ccc(cc1)CO[C@H]1CCC[NH2+][C@H]1c1ccccc1 |
InChI | 1/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/fC18H22NO/h19H/q+1 |
InChI_3D | 1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/p+1/t17-,18-/m0/s1 |
AuxInfo | 1/1/N:2,1,5,6,3,4,13,9,10,7,8,14,15,18,12,11,17,16,19,20/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s11;s14s16;s12;s15s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:2.1675,5.0312,0;2.8272,-4.9193,0;2.8095,4.2645,0;1.1815,4.8643,0;1.8422,-4.7466,0;3.4737,-4.1564,0;2.462,3.3213,0;.834,3.9211,0;1.5002,-3.8014,0;3.1317,-3.2111,0;1.4725,3.1448,0;2.1433,-3.0288,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8031,-2.0885,0;0,2.0104,0;1.4629,-1.1481,0;2.3404,5.5004,0;2.9973,-5.3895,0;3.3022,4.3501,0;.8622,5.2491,0;1.5206,-5.1295,0;3.9658,-4.2448,0;2.783,2.9379,0;.341,3.8377,0;1.0077,-3.715,0;3.455,-2.8297,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;1.3329,-2.2586,0;2.2732,-1.9184,0;-.3221,2.3928,0;.3221,2.3928,0; |
Duplicates | CHEMBL100178_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100178_p7.sdf |