CHEMBL100114_s0 (119) |
Formula | C23H28N2O7 |
MW | 444.48 |
InChIKey | XXQCRRRNRLLOKC-XBXBPLPCNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 62 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 9 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.42 |
logP | 2.29 |
PSA | 123.19 |
MR | 116.145 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -247.66846 |
PM7_Total_Energy_ev | -5642.38104 |
PM7_Electronic_Energy_ev | -48088.05213 |
PM7_Dipole_Debye | 8.3847 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.485 |
PM7_LUMO_Energy_ev | -0.83 |
PM7_COSMO_Area_square_ang | 461.97 |
PM7_COSMO_Volue_cubic_ang | 528.96 |
PM7_Electron_Affinity_ev | 0.83 |
PM7_Ionization_Energy_ev | 8.485 |
PM7_Energy_Gap_ev | 7.655 |
PM7_Global_Hardness_ev | 3.8275 |
PM7_Global_Softness_ev | 0.2612671456564337 |
PM7_Chemical_Potential_ev | -4.6575 |
PM7_Electronigativity_ev | 4.6575 |
PM7_Back_Donation_Energy_ev | -0.956875 |
PM7_Electrophilicity_ev | 2.8337434683213587 |
OPENEYE_Name | (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-[(4-methoxy-1-naphthyl)oxy]acetyl]amino]-4-methyl-pentanamide |
SMILES | c1ccc2c(c1)c(ccc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)OC |
Canonical_SMILES | COc1ccc(c2c1cccc2)OCC(=O)N[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)CC(C)C |
InChI | 1/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/f/h24-25H |
InChI_3D | 1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,23-/m0/s1 |
AuxInfo | 1/1/N:17,18,19,1,2,3,4,5,6,21,14,20,23,7,8,22,15,9,10,12,11,13,16,25,24,27,26,28,30,31,32,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;s11;s14;s15;;;;s12;;s13s21;s17s18s21;s13s15;s12s22;d11;d12;d13;s11s16;s16;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:-4.3679,-5.9424,0;-3.384,-6.1504,0;-4.6754,-4.9903,0;-2.7076,-5.4064,0;-3.6469,-2.5432,0;-2.6633,-2.7525,0;-4.0086,-4.2429,0;-3.0249,-4.4522,0;-4.3174,-3.2917,0;-2.3501,-3.7103,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-5.6059,-2.1343,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-5.2958,-3.085,0;-1.3723,-3.9198,0;-4.7026,-6.3138,0;-3.2303,-6.6263,0;-5.1646,-4.887,0;-2.2184,-5.5098,0;-3.802,-2.0679,0;-2.329,-2.3807,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-5.1306,-1.9792,0;-6.0813,-2.2893,0;-5.761,-1.6589,0;-.331,-3.5129,0;-1.073,-2.8426,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0; |
Duplicates | CHEMBL100114_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.sdf |