CompChem-Database: details for selected entry

CHEMBL101310_p7 (1396)

FormulaC15H19N2
MW227.33
InChIKeyYDCPTVNEBFGSSM-NOOOSINENA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms36
Number_Heavy_Atoms17
Number_Rings3
Number_Bonds38
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.68
logP3.3473
PSA20.23
MR78.2434
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol188.26952
PM7_Total_Energy_ev-2464.4755
PM7_Electronic_Energy_ev-17482.46894
PM7_Dipole_Debye13.01746
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.031
PM7_LUMO_Energy_ev-3.75
PM7_COSMO_Area_square_ang271.82
PM7_COSMO_Volue_cubic_ang296.84
PM7_Electron_Affinity_ev3.75
PM7_Ionization_Energy_ev11.031
PM7_Energy_Gap_ev7.281
PM7_Global_Hardness_ev3.6405
PM7_Global_Softness_ev0.2746875429199286
PM7_Chemical_Potential_ev-7.3905
PM7_Electronigativity_ev7.3905
PM7_Back_Donation_Energy_ev-0.910125
PM7_Electrophilicity_ev7.501646786155748
OPENEYE_Name5-methyl-3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILESc1cc2c(cc1C)c(c[nH]2)C3=CCC[NH+](C3)C
Canonical_SMILESC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(C)cc2
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesCHEMBL101310_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