DB00953_p0 (1118) |
Formula | C15H19N5 |
MW | 269.35 |
InChIKey | ULFRLSNUDGIQQP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.64 |
logP | 1.9118 |
PSA | 49.74 |
MR | 79.9107 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 98.76616 |
PM7_Total_Energy_ev | -3028.03998 |
PM7_Electronic_Energy_ev | -22185.27845 |
PM7_Dipole_Debye | 4.90028 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.575 |
PM7_LUMO_Energy_ev | -0.419 |
PM7_COSMO_Area_square_ang | 305.82 |
PM7_COSMO_Volue_cubic_ang | 343.3 |
PM7_Electron_Affinity_ev | 0.419 |
PM7_Ionization_Energy_ev | 8.575 |
PM7_Energy_Gap_ev | 8.156 |
PM7_Global_Hardness_ev | 4.078 |
PM7_Global_Softness_ev | 0.24521824423737126 |
PM7_Chemical_Potential_ev | -4.497 |
PM7_Electronigativity_ev | 4.497 |
PM7_Back_Donation_Energy_ev | -1.0195 |
PM7_Electrophilicity_ev | 2.4795253800882784 |
OPENEYE_Name | ~{N},~{N}-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1~{H}-indol-3-yl]ethanamine |
SMILES | c1cc2c(cc1Cn3cncn3)c(c[nH]2)CCN(C)C |
Canonical_SMILES | CN(CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C |
InChI | 1/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 |
InChI_3D | 1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3 |
AuxInfo | 1/0/N:11,12,1,2,13,15,3,4,14,5,6,8,9,7,10,16,18,17,20,19/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;d4s7;s2d7;;;s9;s8;s13;s5d6;d5;s4s10;s6s14s17;s11s12s15;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-2.8163,-2.2073,0;-2.6459,-.5987,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;4.5988,-3.3737,0;3.0028,-1.2636,0;-.8653,-.5013,0;3.3117,-2.2146,0;-3.317,-1.34,0;-1.8361,-2.0015,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-3.0202,-2.6638,0;-2.75,-.1096,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0; |
Duplicates | DB00953_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00953_p0.sdf |