CHEMBL100177_p0 (192) |
Formula | C14H17N |
MW | 199.3 |
InChIKey | KIIHGSRIHHBPCL-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 1 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 1 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.04 |
logP | 2.8996 |
PSA | 3.24 |
MR | 69.598 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 57.12242 |
PM7_Total_Energy_ev | -2133.89356 |
PM7_Electronic_Energy_ev | -13831.20558 |
PM7_Dipole_Debye | 1.66882 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.732 |
PM7_LUMO_Energy_ev | 0.024 |
PM7_COSMO_Area_square_ang | 254.04 |
PM7_COSMO_Volue_cubic_ang | 270.47 |
PM7_Electron_Affinity_ev | -0.024 |
PM7_Ionization_Energy_ev | 8.732 |
PM7_Energy_Gap_ev | 8.756 |
PM7_Global_Hardness_ev | 4.378 |
PM7_Global_Softness_ev | 0.2284148012791229 |
PM7_Chemical_Potential_ev | -4.354 |
PM7_Electronigativity_ev | 4.354 |
PM7_Back_Donation_Energy_ev | -1.0945 |
PM7_Electrophilicity_ev | 2.1650657834627682 |
OPENEYE_Name | (1~{S})-1-allyl-4-phenyl-3,6-dihydro-2~{H}-pyridine |
SMILES | c1ccc(cc1)C2=CCN(CC2)CC=C |
Canonical_SMILES | C=CCN1CCC(=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 |
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 |
AuxInfo | 1/0/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;;.866,4.5104,0;0,4.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;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;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;-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;.5,3.0104,0;-.5,3.0104,0; |
Duplicates | CHEMBL100177_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.sdf |