CompChem-Database: details for selected entry

ChEBI2627 (715)

FormulaC28H42Cl2N4O2
MW537.57
InChIKeyOMHBPUNFVFNHJK-NFKPHCRNNA-P
Entry_Date2023-11-01
Net_Charge2
Number_Atoms78
Number_Heavy_Atoms36
Number_Rings2
Number_Bonds79
Rotat_Bonds17
Unbranched_Chain3
Chiral_Centers0
ONatoms6
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP5.19
logP5.421
PSA58.2
MR148.772
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol242.01898
PM7_Total_Energy_ev-5861.57692
PM7_Electronic_Energy_ev-58607.83196
PM7_Dipole_Debye9.63074
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.093
PM7_LUMO_Energy_ev-5.392
PM7_COSMO_Area_square_ang538.05
PM7_COSMO_Volue_cubic_ang672.04
PM7_Electron_Affinity_ev5.392
PM7_Ionization_Energy_ev14.093
PM7_Energy_Gap_ev8.701
PM7_Global_Hardness_ev4.3505
PM7_Global_Softness_ev0.22985863693828296
PM7_Chemical_Potential_ev-9.7425
PM7_Electronigativity_ev9.7425
PM7_Back_Donation_Energy_ev-1.087625
PM7_Electrophilicity_ev10.908666388920814
OPENEYE_Name(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethyl-ammonio]ethylamino]-2-oxo-acetyl]amino]ethyl]-diethyl-ammonium
SMILESc1ccc(c(c1)C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc2ccccc2Cl)(CC)CC)Cl
Canonical_SMILESCC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC
InChI1/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2/fC28H42Cl2N4O2/h31-32H/q+2
InChI_3D1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
AuxInfo1/5/N:15,16,17,18,23,24,25,26,1,2,3,4,5,6,7,8,21,22,27,28,19,20,9,10,11,12,13,14,35,36,29,30,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/F:m/E:m/CRV:33+1,34+1,35-1,36-1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;;;;s9;s10;;;s15;s16;s17;s18;s21;s22;s13s21;s14s22;s19s23s24s27;s20s25s26s28;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;9.5513,10.4824,0;-.8675,.4975,0;10.4188,9.9849,0;.8675,.4975,0;8.6838,9.9849,0;-.8675,1.5027,0;10.4188,8.9797,0;.8675,1.5027,0;8.6838,8.9797,0;0,2.0104,0;9.5513,8.472,0;5.2079,4.9899,0;4.3434,5.4925,0;1.6076,4.2326,0;3.5974,.7626,0;7.9437,6.2498,0;5.9539,9.7198,0;1.735,2.0001,0;7.8163,8.4822,0;4.3375,3.4925,0;5.2138,6.9899,0;2.1051,3.3651,0;3.0999,1.6301,0;7.4463,7.1173,0;6.4514,8.8523,0;3.47,2.995,0;6.0813,7.4873,0;5.205,3.9899,0;4.3463,6.4925,0;2.6025,2.4976,0;6.9488,7.9848,0;6.0754,5.4874,0;3.4759,4.995,0;0,3.0104,0;9.5513,7.472,0;0,-.5,0;9.5513,10.9824,0;-1.3001,.2469,0;10.8515,10.2355,0;1.3001,.2469,0;8.2512,10.2355,0;-1.3012,1.7514,0;10.8526,8.731,0;1.1739,3.9839,0;2.0414,4.4813,0;1.3589,4.6663,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;8.3775,6.4985,0;7.51,6.0011,0;8.1924,5.816,0;6.3877,9.9685,0;5.5202,9.4711,0;5.7052,10.1535,0;1.4863,2.4339,0;1.9837,1.5664,0;8.065,8.0485,0;7.5676,8.916,0;4.0888,3.9262,0;4.5862,3.0587,0;5.4626,6.5562,0;4.9651,7.4236,0;1.6713,3.1164,0;2.5388,3.6138,0;2.6662,1.3814,0;3.5337,1.8788,0;7.0125,6.8686,0;7.88,7.366,0;6.8851,9.101,0;6.0176,8.6036,0;3.7187,2.5613,0;3.2213,3.4288,0;5.8326,7.9211,0;6.3301,7.0536,0;5.6373,3.7386,0;3.9141,6.7437,0;
DuplicatesChEBI2627;ChEBI2628_m1
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2627.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2627.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2627.sdf