CompChem-Database: details for selected entry

CHEMBL100317_p7 (339)

FormulaC19H30N5O2
MW360.48
InChIKeyZBHQKTUQDHTRCD-YIPBWTTHNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms56
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds58
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP1.99
logP2.06
PSA63.71
MR112.653
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol78.27307
PM7_Total_Energy_ev-4254.74982
PM7_Electronic_Energy_ev-36225.35295
PM7_Dipole_Debye12.59783
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.083
PM7_LUMO_Energy_ev-3.467
PM7_COSMO_Area_square_ang393.97
PM7_COSMO_Volue_cubic_ang448.32
PM7_Electron_Affinity_ev3.467
PM7_Ionization_Energy_ev11.083
PM7_Energy_Gap_ev7.616
PM7_Global_Hardness_ev3.808
PM7_Global_Softness_ev0.26260504201680673
PM7_Chemical_Potential_ev-7.275
PM7_Electronigativity_ev7.275
PM7_Back_Donation_Energy_ev-0.952
PM7_Electrophilicity_ev6.949267988445378
OPENEYE_Name~{N}-[2-(4-ethylpiperazin-1-ium-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide
SMILESc1ccc2c(c1)n(c(=O)n2C(C)C)C(=O)NCC[NH+]3CCN(CC3)CC
Canonical_SMILESCCN1CC[NH+](CC1)CCNC(=O)n1c(=O)n(c2c1cccc2)C(C)C
InChI1/C19H29N5O2/c1-4-21-11-13-22(14-12-21)10-9-20-18(25)24-17-8-6-5-7-16(17)23(15(2)3)19(24)26/h5-8,15H,4,9-14H2,1-3H3,(H,20,25)/p+1/fC19H30N5O2/h20,22H/q+1
InChI_3D1S/C19H29N5O2/c1-4-21-11-13-22(14-12-21)10-9-20-18(25)24-17-8-6-5-7-16(17)23(15(2)3)19(24)26/h5-8,15H,4,9-14H2,1-3H3,(H,20,25)/p+1
AuxInfo1/1/N:13,14,15,16,2,1,4,3,18,17,9,10,11,12,19,6,5,8,7,24,22,23,21,20,26,25/E:(2,3)(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;;s13;;s17;s14s15;s5s7s8;s6s7s19;s9s10s16;s11s12s17;s8s18;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s24;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;5.2352,5.6342,0;4.3188,7.1072,0;4.3818,5.1032,0;3.4654,6.5762,0;6.8977,7.69,0;2.2834,-3.2917,0;4.1856,-2.6738,0;6.0486,7.1618,0;2.9518,3.9073,0;2.6428,2.9563,0;3.2345,-2.9828,0;2.6938,.311,0;2.6938,-1.3184,0;5.1995,6.6335,0;3.4927,5.5716,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7243,5.7381,0;5.422,5.1704,0;3.9853,7.4797,0;4.6281,7.5,0;4.7164,4.7316,0;4.0747,4.7086,0;2.9757,6.4751,0;3.2799,7.0405,0;6.6336,8.1146,0;7.1618,7.2655,0;7.3222,7.9542,0;2.1289,-2.8162,0;2.4379,-3.7673,0;1.8079,-3.4462,0;4.3401,-3.1493,0;4.0311,-2.1983,0;4.6611,-2.5193,0;6.3127,6.7372,0;5.7845,7.5863,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;3.389,-3.4583,0;1.8447,1.9013,0;2.9978,5.6431,0;
DuplicatesCHEMBL100317_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100317_p7.sdf