CHEMBL101310_p7 (1396) |
Formula | C15H19N2 |
MW | 227.33 |
InChIKey | YDCPTVNEBFGSSM-NOOOSINENA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 38 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.68 |
logP | 3.3473 |
PSA | 20.23 |
MR | 78.2434 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 188.26952 |
PM7_Total_Energy_ev | -2464.4755 |
PM7_Electronic_Energy_ev | -17482.46894 |
PM7_Dipole_Debye | 13.01746 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.031 |
PM7_LUMO_Energy_ev | -3.75 |
PM7_COSMO_Area_square_ang | 271.82 |
PM7_COSMO_Volue_cubic_ang | 296.84 |
PM7_Electron_Affinity_ev | 3.75 |
PM7_Ionization_Energy_ev | 11.031 |
PM7_Energy_Gap_ev | 7.281 |
PM7_Global_Hardness_ev | 3.6405 |
PM7_Global_Softness_ev | 0.2746875429199286 |
PM7_Chemical_Potential_ev | -7.3905 |
PM7_Electronigativity_ev | 7.3905 |
PM7_Back_Donation_Energy_ev | -0.910125 |
PM7_Electrophilicity_ev | 7.501646786155748 |
OPENEYE_Name | 5-methyl-3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole |
SMILES | c1cc2c(cc1C)c(c[nH]2)C3=CCC[NH+](C3)C |
Canonical_SMILES | C[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(C)cc2 |
InChI | 1/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3/p+1/fC15H19N2/h17H/q+1 |
InChI_3D | 1S/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3/p+1 |
AuxInfo | 1/1/N:14,15,11,9,1,2,13,3,4,12,7,10,5,6,8,16,17/F:m/rA:36cCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s9;s10;s11;s7;;s4s8;s12s13s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;-.8653,-.5013,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;2.1423,-3.0382,0; |
Duplicates | CHEMBL101310_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p7.sdf |