CHEMBL5199708 (2542696) |
Formula | C33H49NO9 |
MW | 603.75 |
InChIKey | FVIISXRQJKQRGO-ZYMSVLFVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 92 |
Number_Heavy_Atoms | 43 |
Number_Rings | 4 |
Number_Bonds | 95 |
Rotat_Bonds | 16 |
Unbranched_Chain | 2 |
Chiral_Centers | 9 |
ONatoms | 10 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.22 |
logP | 4.0952 |
PSA | 132.92 |
MR | 160.894 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -335.41148 |
PM7_Total_Energy_ev | -7557.15374 |
PM7_Electronic_Energy_ev | -80181.25711 |
PM7_Dipole_Debye | 3.90314 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.245 |
PM7_LUMO_Energy_ev | -0.216 |
PM7_COSMO_Area_square_ang | 596.11 |
PM7_COSMO_Volue_cubic_ang | 798.84 |
PM7_Electron_Affinity_ev | 0.216 |
PM7_Ionization_Energy_ev | 9.245 |
PM7_Energy_Gap_ev | 9.029 |
PM7_Global_Hardness_ev | 4.5145 |
PM7_Global_Softness_ev | 0.22150847269908075 |
PM7_Chemical_Potential_ev | -4.7305 |
PM7_Electronigativity_ev | 4.7305 |
PM7_Back_Donation_Energy_ev | -1.128625 |
PM7_Electrophilicity_ev | 2.4784173496511244 |
OPENEYE_Name | [(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{S})-7-[2-(cyclopropoxy)-2-oxo-ethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] 2-methylpropanoate |
SMILES | C(=CC1C(C2(CC(O1)CC(=O)OC3CC3)CO2)O)C(=CCC4C(CC(C(O4)C)NC(=O)C=CC(C)OC(=O)C(C)C)C)C |
Canonical_SMILES | O=C(C[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)C(C)C)C)/C)[C@H]([C@@]2(C1)CO2)O)OC1CC1 |
InChI | 1/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/f/h34H |
InChI_3D | 1S/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/b13-8+,14-9-,20-7+/t21-,22-,23+,25+,26+,27-,28+,31+,33+/m0/s1 |
AuxInfo | 1/1/N:28,29,24,25,27,26,5,1,4,10,11,30,3,2,12,31,13,14,33,6,16,32,22,18,20,17,21,15,7,8,19,9,23,34,35,36,41,37,38,43,40,39,42/E:(1,2)(10,11)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;s10;;;;s3;s12;s12;s10s11;s15;s13;s16;s17;s13s14s19;s6;s16;s22;;;;s5s21;s8s20;s4s27;s9s28s29;s7s17;d7;d8;d9;s14s23;s15s20;s21s22;s19;s8s18;s9s32;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s41;/rC:1.6211,-2.191,0;9.3185,-.8084,0;.6808,-1.8505,0;9.1462,.1766,0;2.7366,-3.5161,0;1.7963,-3.1756,0;8.5516,-1.4502,0;-2.0773,1.8157,0;9.6145,2.5245,0;-4.2862,.6506,0;-4.7853,1.5172,0;6.3427,-2.6131,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;5.3426,-2.6157,0;6.8455,-1.7487,0;-3.7834,1.5172,0;1.5112,-.866,0;.5056,.8716,0;4.8403,-1.745,0;6.3432,-.878,0;2.0112,0,0;1.0313,-3.8196,0;5.6492,-4.3386,0;6.0467,.8467,0;10.6799,1.4602,0;8.2059,2.6496,0;9.7396,3.9332,0;3.5016,-2.872,0;-1.138,1.4724,0;9.913,.8184,0;8.9728,3.2914,0;7.6124,-1.1069,0;8.724,-2.4352,0;-2.2496,2.8007,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;3.1557,-1.4645,0;-2.8442,1.1739,0;9.2713,1.5853,0;2.0036,-1.869,0;9.7881,-.98,0;.2983,-2.1725,0;8.6765,.3482,0;2.8242,-4.0083,0;-4.6696,.3298,0;-3.9037,.3286,0;-4.872,2.0096,0;-5.2553,1.3464,0;6.8123,-2.7848,0;6.2561,-3.1056,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;4.8729,-2.787,0;7.2278,-2.071,0;-3.6963,2.0096,0;1.4244,-1.3584,0;.5928,1.3639,0;4.4562,-1.425,0;6.8134,-.7081,0;1.3533,-4.2021,0;.7093,-3.4371,0;.6488,-4.1416,0;5.157,-4.4262,0;6.1415,-4.251,0;5.7368,-4.8309,0;5.5539,.762,0;6.5395,.9314,0;5.962,1.3395,0;10.3591,1.8436,0;11.0008,1.0767,0;11.0634,1.7811,0;8.5268,2.2662,0;7.885,3.0331,0;7.8224,2.3288,0;9.4188,4.3166,0;10.0605,3.5497,0;10.1231,4.2541,0;3.1796,-2.4895,0;3.8236,-3.2545,0;-.9664,1.942,0;-1.3097,1.0028,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;3.5387,-1.1432,0; |
Duplicates | CHEMBL5199708 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.sdf |