ChEBI2086_p0 (457) |
Formula | C13H18N2O |
MW | 218.3 |
InChIKey | ZSTKHSQDNIGFLM-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 35 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.14 |
logP | 2.2806 |
PSA | 28.26 |
MR | 67.0737 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 2.71978 |
PM7_Total_Energy_ev | -2506.54288 |
PM7_Electronic_Energy_ev | -16492.67223 |
PM7_Dipole_Debye | 0.89487 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.19 |
PM7_LUMO_Energy_ev | -0.134 |
PM7_COSMO_Area_square_ang | 265.43 |
PM7_COSMO_Volue_cubic_ang | 284.17 |
PM7_Electron_Affinity_ev | 0.134 |
PM7_Ionization_Energy_ev | 8.19 |
PM7_Energy_Gap_ev | 8.056 |
PM7_Global_Hardness_ev | 4.028 |
PM7_Global_Softness_ev | 0.24826216484607747 |
PM7_Chemical_Potential_ev | -4.162 |
PM7_Electronigativity_ev | 4.162 |
PM7_Back_Donation_Energy_ev | -1.007 |
PM7_Electrophilicity_ev | 2.150228897715988 |
OPENEYE_Name | 2-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine |
SMILES | c1cc(cc2c1[nH]cc2CCN(C)C)OC |
Canonical_SMILES | COc1ccc2c(c1)c(CCN(C)C)c[nH]2 |
InChI | 1/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 |
InChI_3D | 1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 |
AuxInfo | 1/0/N:9,10,11,2,1,12,13,3,4,6,8,5,7,14,15,16/E:(1,2)/rA:34nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;s6;s12;s4s7;s9s10s13;s8s11;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.58,-3.5742,0;3.3231,-4.2434,0;2.617,-4.2804,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0; |
Duplicates | ChEBI2086_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2086_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2086_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2086_p0.sdf |