CompChem-Database: details for selected entry

CHEMBL5199646_p7 (2542632)

FormulaC17H28N3O2
MW306.43
InChIKeyURMKESUKCFNBIK-LEBCDYNVNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms50
Number_Heavy_Atoms22
Number_Rings2
Number_Bonds51
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor1
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.68
logP2.5129
PSA60
MR97.8976
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol70.20368
PM7_Total_Energy_ev-3609.29898
PM7_Electronic_Energy_ev-27335.19776
PM7_Dipole_Debye19.0339
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.315
PM7_LUMO_Energy_ev-3.608
PM7_COSMO_Area_square_ang359.24
PM7_COSMO_Volue_cubic_ang399.57
PM7_Electron_Affinity_ev3.608
PM7_Ionization_Energy_ev10.315
PM7_Energy_Gap_ev6.707
PM7_Global_Hardness_ev3.3535
PM7_Global_Softness_ev0.2981959147159684
PM7_Chemical_Potential_ev-6.9615
PM7_Electronigativity_ev6.9615
PM7_Back_Donation_Energy_ev-0.838375
PM7_Electrophilicity_ev7.225657111972566
OPENEYE_Name2-(4-~{tert}-butylpiperazin-4-ium-1-yl)ethyl 4-aminobenzoate
SMILESc1cc(ccc1C(=O)OCCN2CC[NH+](CC2)C(C)(C)C)N
Canonical_SMILESO=C(c1ccc(cc1)N)OCCN1CC[NH+](CC1)C(C)(C)C
InChI1/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3/p+1/fC17H28N3O2/h20H/q+1
InChI_3D1S/C17H27N3O2/c1-17(2,3)20-10-8-19(9-11-20)12-13-22-16(21)14-4-6-15(18)7-5-14/h4-7H,8-13,18H2,1-3H3/p+1
AuxInfo1/1/N:12,13,14,1,2,3,4,8,9,10,11,15,16,5,6,7,17,20,18,19,21,22/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;;;;s15;s12s13s14;s8s9s15;s10s11s17;s6;d7;s7s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s20;s20;s19;/rC:2.6009,-5.4951,0;.8659,-5.4951,0;2.6009,-6.5003,0;.8659,-6.5003,0;1.7334,-4.9976,0;1.7334,-7.008,0;1.7334,-3.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.5047,3.4953,0;-1.0249,2.2067,0;.8674,-1.4976,0;.8674,-2.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;2.5994,-3.4976,0;.8674,-3.4976,0;3.0336,-5.2445,0;.4333,-5.2445,0;3.0347,-6.749,0;.4322,-6.749,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;-.7027,1.8243,0;-1.347,2.5891,0;-1.4073,1.8846,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,-2.4976,0;.3674,-2.4976,0;2.1664,-8.258,0;1.3004,-8.258,0;1.1895,1.895,0;
DuplicatesCHEMBL5199646_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199646_p7.sdf