CompChem-Database: details for selected entry

DB00953_p0 (1118)

FormulaC15H19N5
MW269.35
InChIKeyULFRLSNUDGIQQP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms20
Number_Rings3
Number_Bonds41
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.64
logP1.9118
PSA49.74
MR79.9107
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol98.76616
PM7_Total_Energy_ev-3028.03998
PM7_Electronic_Energy_ev-22185.27845
PM7_Dipole_Debye4.90028
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.575
PM7_LUMO_Energy_ev-0.419
PM7_COSMO_Area_square_ang305.82
PM7_COSMO_Volue_cubic_ang343.3
PM7_Electron_Affinity_ev0.419
PM7_Ionization_Energy_ev8.575
PM7_Energy_Gap_ev8.156
PM7_Global_Hardness_ev4.078
PM7_Global_Softness_ev0.24521824423737126
PM7_Chemical_Potential_ev-4.497
PM7_Electronigativity_ev4.497
PM7_Back_Donation_Energy_ev-1.0195
PM7_Electrophilicity_ev2.4795253800882784
OPENEYE_Name~{N},~{N}-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1~{H}-indol-3-yl]ethanamine
SMILESc1cc2c(cc1Cn3cncn3)c(c[nH]2)CCN(C)C
Canonical_SMILESCN(CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesDB00953_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