CHEMBL100177_p7 (193) |
Formula | C14H18N |
MW | 200.3 |
InChIKey | KIIHGSRIHHBPCL-SXPMKPGSNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 34 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 1 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.04 |
logP | 3.1138 |
PSA | 4.44 |
MR | 70.5607 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 194.34482 |
PM7_Total_Energy_ev | -2141.26302 |
PM7_Electronic_Energy_ev | -14172.72501 |
PM7_Dipole_Debye | 9.18321 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.296 |
PM7_LUMO_Energy_ev | -3.96 |
PM7_COSMO_Area_square_ang | 256.4 |
PM7_COSMO_Volue_cubic_ang | 275.82 |
PM7_Electron_Affinity_ev | 3.96 |
PM7_Ionization_Energy_ev | 12.296 |
PM7_Energy_Gap_ev | 8.336 |
PM7_Global_Hardness_ev | 4.168 |
PM7_Global_Softness_ev | 0.2399232245681382 |
PM7_Chemical_Potential_ev | -8.128 |
PM7_Electronigativity_ev | 8.128 |
PM7_Back_Donation_Energy_ev | -1.042 |
PM7_Electrophilicity_ev | 7.925190019193858 |
OPENEYE_Name | (1~{S})-1-allyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium |
SMILES | c1ccc(cc1)C2=CC[NH+](CC2)CC=C |
Canonical_SMILES | C=CC[N@@H+]1CCC(=CC1)c1ccccc1 |
InChI | 1/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1/fC14H18N/h15H/q+1 |
InChI_3D | 1S/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1 |
AuxInfo | 1/1/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s7;s8;s12;s10;s11s13s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-1.4316,5.0539,0;-1.7718,4.1135,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.7538,5.4363,0;-.9394,5.1417,0;-2.264,4.0257,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0; |
Duplicates | CHEMBL100177_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.sdf |