CHEMBL100202_p7 (223) |
Formula | C33H46N4O9 |
MW | 642.75 |
InChIKey | QKJXLWOPHXZODX-CFZRWMPJNA-L |
Entry_Date | 2023-09-01 |
Net_Charge | -2 |
Number_Atoms | 94 |
Number_Heavy_Atoms | 46 |
Number_Rings | 1 |
Number_Bonds | 94 |
Rotat_Bonds | 25 |
Unbranched_Chain | 2 |
Chiral_Centers | 6 |
ONatoms | 13 |
HB_Donor | 5 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 9 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 13 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 2.29 |
logP | 3.0935 |
PSA | 191.44 |
MR | 172.172 |
ABS | 0.11 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -443.73932 |
PM7_Total_Energy_ev | -8081.2604 |
PM7_Electronic_Energy_ev | -92588.67849 |
PM7_Dipole_Debye | 15.14294 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -3.611 |
PM7_LUMO_Energy_ev | 4.094 |
PM7_COSMO_Area_square_ang | 585.46 |
PM7_COSMO_Volue_cubic_ang | 824.27 |
PM7_Electron_Affinity_ev | -4.094 |
PM7_Ionization_Energy_ev | 3.611 |
PM7_Energy_Gap_ev | 7.705 |
PM7_Global_Hardness_ev | 3.8525 |
PM7_Global_Softness_ev | 0.25957170668397145 |
PM7_Chemical_Potential_ev | 0.2415 |
PM7_Electronigativity_ev | -0.2415 |
PM7_Back_Donation_Energy_ev | -0.963125 |
PM7_Electrophilicity_ev | 0.007569402985074627 |
OPENEYE_Name | (2~{R})-2-[[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S})-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl]amino]-5-[[2-[[(1~{R})-1-carboxylatoethyl]amino]-2-oxo-ethyl]-methyl-amino]-5-oxo-pentanoate |
SMILES | c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)NC(C(=O)[O-])CCC(=O)N(C)CC(=O)NC(C(=O)[O-])C)C)NC(=O)C)C)C)OC |
Canonical_SMILES | CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(CC(=O)N[C@@H](C(=O)O)C)C)C)NC(=O)C)C)C)Cc1ccccc1 |
InChI | 1/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/p-2/fC33H46N4O9/h34-36H/q-2 |
InChI_3D | 1S/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/b14-13+,20-17+/t21-,22-,23+,26-,27+,28-/m0/s1 |
AuxInfo | 1/1/N:17,19,20,21,18,22,23,1,2,3,4,5,7,8,27,25,9,24,26,10,28,30,31,11,6,29,32,33,13,12,14,15,16,35,34,36,37,38,40,39,41,42,44,43,45,46/E:(9,10)(11,12)(42,43)(44,45)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;;;;s10;s11;;;;;;s6;s12;s13;s25;s9s19;s8;s14s20s29;s15s21;s16s27;s24s28;s11s29;s13s31;s14s32;s12s22s26;d11;d12;d13;d14;d15;d16;s15;s16;s23s33;s1;s2;s3;s4;s5;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.7425,0;-1.5,7.6085,0;-1,5.0104,0;-1.5,5.8764,0;-2.7321,8.4745,0;3.5981,11.4386,0;4.0981,14.0367,0;.366,8.8405,0;6.4641,14.4027,0;2.9641,8.3405,0;-2.5,5.8764,0;-3.5981,8.9745,0;1,5.0104,0;0,10.2066,0;4.732,15.4027,0;2.0981,12.3046,0;2,4.0104,0;0,3.0104,0;3.0981,10.5726,0;3.5981,13.1707,0;2.5981,9.7066,0;0,5.0104,0;-1,8.4745,0;-.5,9.3405,0;5.5981,14.9027,0;2.0981,8.8405,0;0,4.0104,0;-1.866,8.9745,0;5.0981,14.0367,0;1.232,9.3405,0;3.0981,12.3046,0;-2.7321,7.4745,0;4.5981,11.4386,0;3.5981,14.9027,0;.366,7.8405,0;6.4641,13.4027,0;2.9641,7.3405,0;7.3301,14.9027,0;3.8301,8.8405,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.7425,0;-2,7.6085,0;-1.25,4.5774,0;-2.5,5.3764,0;-2.5,6.3764,0;-3,5.8764,0;-3.8481,8.5415,0;-3.3481,9.4075,0;-4.0311,9.2245,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-.433,10.4566,0;.433,9.9566,0;.25,10.6396,0;4.982,15.8357,0;4.482,14.9697,0;4.299,15.6527,0;2.0981,11.8046,0;2.0981,12.8046,0;1.5981,12.3046,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.5311,10.3226,0;2.6651,10.8226,0;4.0311,12.9207,0;3.1651,13.4207,0;3.0311,9.4566,0;2.1651,9.9566,0;0,5.5104,0;-.567,8.2245,0;-.933,9.5905,0;5.8481,15.3357,0;1.8481,8.4075,0;-.5,4.0104,0;-1.866,9.4745,0;5.3481,13.6037,0;1.232,9.8405,0; |
Duplicates | CHEMBL100202_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p7.sdf |