CHEMBL100117 (121) |
Formula | C26H45N5O9 |
MW | 571.67 |
InChIKey | CDOJYJABXYWZAA-UOCGLSPWNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 85 |
Number_Heavy_Atoms | 40 |
Number_Rings | 0 |
Number_Bonds | 84 |
Rotat_Bonds | 24 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 14 |
HB_Donor | 7 |
HB_Acceptor | 9 |
OpenEye_HB_Donors | 8 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 14 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | -0.19 |
logP | 2.1526 |
PSA | 234.09 |
MR | 145.294 |
ABS | 0.17 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -476.0151 |
PM7_Total_Energy_ev | -7394.43631 |
PM7_Electronic_Energy_ev | -76421.40989 |
PM7_Dipole_Debye | 0.83311 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.611 |
PM7_LUMO_Energy_ev | 0.209 |
PM7_COSMO_Area_square_ang | 562.76 |
PM7_COSMO_Volue_cubic_ang | 727.52 |
PM7_Electron_Affinity_ev | -0.209 |
PM7_Ionization_Energy_ev | 9.611 |
PM7_Energy_Gap_ev | 9.82 |
PM7_Global_Hardness_ev | 4.91 |
PM7_Global_Softness_ev | 0.20366598778004075 |
PM7_Chemical_Potential_ev | -4.701 |
PM7_Electronigativity_ev | 4.701 |
PM7_Back_Donation_Energy_ev | -1.2275 |
PM7_Electrophilicity_ev | 2.25044816700611 |
OPENEYE_Name | (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid |
SMILES | C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N |
Canonical_SMILES | CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N)CC |
InChI | 1/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/f/h28-31,33,39H,27H2 |
InChI_3D | 1S/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/t15-,16-,17-,20+/m0/s1 |
AuxInfo | 1/1/N:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,37,39,33,34,36,35,38,40/E:(1,2)(3,4)(5,6,7)(8,9)(33,34)(39,40)/F:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,39,37,33,34,36,35,40,38/E:(1,2)(3,4)(5,6,7)(8,9)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s6;s8;s9;;s2s17s18;s3s15;s4;s5s16;s7s19;s10s11s19;s12s13s14s22;s1;s2s22;s4s21;s3s23;s5s24;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;s40;/rC:;-3.5981,-2.9641,0;-1.5,-2.5981,0;-2.7321,-1.7321,0;0,-2.4641,0;0,-5.4641,0;2.5981,-2.9641,0;-2.366,-4.8301,0;-5.0981,-5.5622,0;3.5981,-1.2321,0;3.2321,.134,0;-5.3301,-.2321,0;-3.9641,.134,0;-4.9641,-1.5981,0;-.5,-.866,0;0,-4.4641,0;-3.2321,-4.3301,0;-4.5981,-4.6962,0;2.2321,-1.5981,0;-4.0981,-3.8301,0;-1,-1.7321,0;-3.5981,-1.2321,0;0,-3.4641,0;1.7321,-2.4641,0;2.7321,-.7321,0;-4.4641,-.7321,0;-.5,.866,0;-4.0981,-2.0981,0;-1.866,-1.2321,0;-1,-3.4641,0;.866,-1.9641,0;1,0,0;-2.5981,-2.9641,0;-2.5,-2.5981,0;-2.7321,-2.7321,0;-.866,-1.9641,0;.866,-5.9641,0;2.5981,-3.9641,0;-.866,-5.9641,0;3.4641,-2.4641,0;-2.116,-4.3971,0;-2.616,-5.2631,0;-1.933,-5.0801,0;-4.6651,-5.8122,0;-5.5311,-5.3122,0;-5.3481,-5.9952,0;3.3481,-1.6651,0;3.8481,-.799,0;4.0311,-1.4821,0;3.6651,-.116,0;2.799,.384,0;3.4821,.567,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-3.5311,-.116,0;-4.3971,.384,0;-3.7141,.567,0;-4.5311,-1.8481,0;-5.3971,-1.3481,0;-5.2141,-2.0311,0;-.067,-1.116,0;-.933,-.616,0;.5,-4.4641,0;-.5,-4.4641,0;-3.4821,-4.7631,0;-2.9821,-3.8971,0;-5.0311,-4.4462,0;-4.1651,-4.9462,0;2.6651,-1.8481,0;1.799,-1.3481,0;-4.5311,-3.5801,0;-.567,-1.9821,0;-3.3481,-.799,0;.5,-3.4641,0;1.4821,-2.8971,0;2.299,-.4821,0;-.25,1.299,0;-1,.866,0;-4.5981,-2.0981,0;-1.866,-.7321,0;-1.25,-3.8971,0;.866,-1.4641,0;-.866,-6.4641,0;3.8971,-2.7141,0; |
Duplicates | CHEMBL100117 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.sdf |