CHEMBL100228 (249) |
Formula | C23H36N4O7 |
MW | 480.56 |
InChIKey | RJUNDKRLCTZQKT-DNIFXNDONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 70 |
Number_Heavy_Atoms | 34 |
Number_Rings | 1 |
Number_Bonds | 70 |
Rotat_Bonds | 19 |
Unbranched_Chain | 2 |
Chiral_Centers | 2 |
ONatoms | 11 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 1.17 |
logP | 2.2471 |
PSA | 144.09 |
MR | 123.971 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -296.44043 |
PM7_Total_Energy_ev | -6124.17674 |
PM7_Electronic_Energy_ev | -55654.48455 |
PM7_Dipole_Debye | 2.46809 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.599 |
PM7_LUMO_Energy_ev | -0.067 |
PM7_COSMO_Area_square_ang | 515.38 |
PM7_COSMO_Volue_cubic_ang | 616.21 |
PM7_Electron_Affinity_ev | 0.067 |
PM7_Ionization_Energy_ev | 9.599 |
PM7_Energy_Gap_ev | 9.532 |
PM7_Global_Hardness_ev | 4.766 |
PM7_Global_Softness_ev | 0.209819555182543 |
PM7_Chemical_Potential_ev | -4.833 |
PM7_Electronigativity_ev | 4.833 |
PM7_Back_Donation_Energy_ev | -1.1915 |
PM7_Electrophilicity_ev | 2.4504709399916074 |
OPENEYE_Name | benzyl ~{N}-[(1~{S})-1-[[(1~{S})-2-[[2-(2,2-dimethoxyethylamino)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate |
SMILES | c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(OC)OC)C)CC(C)C |
Canonical_SMILES | COC(CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C)OC |
InChI | 1/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/f/h24-27H |
InChI_3D | 1S/C23H36N4O7/c1-15(2)11-18(27-23(31)34-14-17-9-7-6-8-10-17)22(30)26-16(3)21(29)25-12-19(28)24-13-20(32-4)33-5/h6-10,15-16,18,20H,11-14H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t16-,18-/m0/s1 |
AuxInfo | 1/1/N:12,13,11,14,15,1,2,3,4,5,18,17,19,16,22,20,6,21,7,23,8,9,10,25,24,26,27,28,29,30,31,33,34,32/E:(1,2)(4,5)(7,8)(9,10)(32,33)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;s7;;;s8s11;s9s18;s12s13s18;s19;s8s17;s7s19;s9s20;s10s21;d7;d8;d9;d10;s10s16;s14s23;s15s23;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.8301,11.1085,0;-2.0981,9.1085,0;-1.2321,6.8764,0;-.866,4.5104,0;-.366,8.1085,0;-3.5981,4.7783,0;-3.2321,3.4123,0;-4.5622,14.8405,0;-6.5622,11.3764,0;0,3.0104,0;-2.9641,10.6085,0;-2.2321,5.1444,0;-4.6962,12.6085,0;-1.2321,8.6085,0;-1.7321,6.0104,0;-2.7321,4.2783,0;-5.5622,13.1085,0;-2.0981,10.1085,0;-3.8301,12.1085,0;-1.7321,7.7425,0;-.866,5.5104,0;-4.6962,10.6085,0;-2.9641,8.6085,0;-.2321,6.8764,0;-1.7321,4.0104,0;0,4.0104,0;-5.0622,13.9745,0;-6.0622,12.2425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,7.6755,0;-.116,8.5415,0;.067,7.8585,0;-3.3481,5.2114,0;-3.8481,4.3453,0;-4.0311,5.0283,0;-2.799,3.1623,0;-3.6651,3.6623,0;-3.4821,2.9793,0;-4.1292,14.5905,0;-4.9952,15.0905,0;-4.3122,15.2735,0;-6.9952,11.6264,0;-6.1292,11.1264,0;-6.8122,10.9434,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,10.1755,0;-2.7141,11.0415,0;-2.6651,5.3944,0;-1.799,4.8944,0;-4.9462,12.1755,0;-4.4462,13.0415,0;-.9821,9.0415,0;-2.1651,6.2604,0;-2.299,4.0283,0;-5.9952,13.3585,0;-1.6651,10.3585,0;-3.3971,12.3585,0;-2.2321,7.7425,0;-.433,5.7604,0; |
Duplicates | CHEMBL100228 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100228.sdf |