CompChem-Database: details for selected entry

ChEBI2086_p0 (457)

FormulaC13H18N2O
MW218.3
InChIKeyZSTKHSQDNIGFLM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds35
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP2.14
logP2.2806
PSA28.26
MR67.0737
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol2.71978
PM7_Total_Energy_ev-2506.54288
PM7_Electronic_Energy_ev-16492.67223
PM7_Dipole_Debye0.89487
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.19
PM7_LUMO_Energy_ev-0.134
PM7_COSMO_Area_square_ang265.43
PM7_COSMO_Volue_cubic_ang284.17
PM7_Electron_Affinity_ev0.134
PM7_Ionization_Energy_ev8.19
PM7_Energy_Gap_ev8.056
PM7_Global_Hardness_ev4.028
PM7_Global_Softness_ev0.24826216484607747
PM7_Chemical_Potential_ev-4.162
PM7_Electronigativity_ev4.162
PM7_Back_Donation_Energy_ev-1.007
PM7_Electrophilicity_ev2.150228897715988
OPENEYE_Name2-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine
SMILESc1cc(cc2c1[nH]cc2CCN(C)C)OC
Canonical_SMILESCOc1ccc2c(c1)c(CCN(C)C)c[nH]2
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI2086_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