| ChEBI3530_p0_t1 (1346) |
| Formula | C40H39N2O22 |
| MW | 899.75 |
| InChIKey | UCDYBSUUSIOYMN-QAPGBBPNNA-K |
| Entry_Date | 2023-11-01 |
| Net_Charge | -3 |
| Number_Atoms | 107 |
| Number_Heavy_Atoms | 64 |
| Number_Rings | 6 |
| Number_Bonds | 112 |
| Rotat_Bonds | 27 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 12 |
| ONatoms | 24 |
| HB_Donor | 11 |
| HB_Acceptor | 16 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 18 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 24 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -5.85 |
| logP | -2.7166 |
| PSA | 387.98 |
| MR | 217.72 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -825.22509 |
| PM7_Total_Energy_ev | -12308.02101 |
| PM7_Electronic_Energy_ev | -147761.53316 |
| PM7_Dipole_Debye | 35.90119 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -2.127 |
| PM7_LUMO_Energy_ev | 3.418 |
| PM7_COSMO_Area_square_ang | 725.72 |
| PM7_COSMO_Volue_cubic_ang | 975.96 |
| PM7_Electron_Affinity_ev | -3.418 |
| PM7_Ionization_Energy_ev | 2.127 |
| PM7_Energy_Gap_ev | 5.545 |
| PM7_Global_Hardness_ev | 2.7725 |
| PM7_Global_Softness_ev | 0.3606853020739405 |
| PM7_Chemical_Potential_ev | 0.6455 |
| PM7_Electronigativity_ev | -0.6455 |
| PM7_Back_Donation_Energy_ev | -0.693125 |
| PM7_Electrophilicity_ev | 0.07514341749323715 |
| OPENEYE_Name | (2~{S})-4-[(2~{E})-2-[(2~{S})-2-carboxylato-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxylato-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-indolin-1-ium-1-ylidene]ethyl]-2,3-dihydropyridine-2,6-dicarboxylate |
| SMILES | c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3Oc4cc5c(cc4O)[N+](=CCC6=CC(=NC(C6)C(=O)[O-])C(=O)[O-])C(C5)C(=O)[O-])CO)O)O)C(=O)[O-])O)O)OC)O |
| Canonical_SMILES | OC[C@H]1O[C@@H](Oc2cc3C[C@H](/[N](=CCC4=CC(=N[C@@H](C4)C(=O)O)C(=O)O)/c3cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O |
| InChI | 1/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-5,7-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,6,9,11,14H2,1H3,(H5-,44,45,46,51,52,53,54,55,56,57,58)/p-3/fC40H39N2O22/h44-45H/q-3 |
| InChI_3D | 1S/C40H43N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-5,7-8,10,12-13,19,21,26,28-34,39-40,43-45,47-50H,6,9,11,14H2,1H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b5-3+,42-7-/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 |
| AuxInfo | 1/2/N:38,1,16,2,17,39,18,13,25,3,24,4,5,40,6,14,7,15,26,8,27,9,12,10,11,35,20,32,31,29,30,28,33,34,19,21,22,23,37,36,41,42,60,54,55,48,59,58,56,57,43,47,44,49,45,50,46,51,62,61,53,63,52,64/E:(51,52)(53,54)(55,56)(57,58)/F:m/E:m/CRV:42+1,57-1/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;d13;s13;s6;w16;;s15;s17;;;;s7;s14;s21s25;s22s24;s23;s28;s29;;s31;s30;s31;s32;s33;s34;;s14s18;s35;d15s26;s8w18s27;s19;s21;s22;s23;d19;d20;d21;d22;d23;s28s36;s35s37;s9;s12;s29;s30;s31;s32;s40;s11s37;s10s38;s20s33;s34s36;s1;s2;s3;s4;s5;s13;s16;s17;s18;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s40;s40;s54;s55;s56;s57;s58;s59;s60;/rC:-6.0879,-6.5226,0;-6.0821,-7.5227,0;-7.8231,-6.5277,0;.868,-.4978,0;.868,1.5138,0;-6.954,-6.0226,0;1.736,-.0012,0;1.736,1.0058,0;-6.9512,-8.0278,0;-7.8261,-7.5329,0;;0,1.0058,0;1.9763,4.7044,0;1.6645,3.7542,0;1.3037,5.4514,0;-6.9554,-5.0226,0;-6.0901,-4.5214,0;3.0028,2.268,0;1.6155,6.4016,0;-6.0916,-3.5214,0;-.8705,4.7564,0;4.5863,-.6686,0;-3.949,2.0171,0;2.6938,-.3125,0;.687,3.5435,0;.0143,4.2905,0;3.2858,.5023,0;-3.9413,.2671,0;-4.9316,.4392,0;-5.5704,-.3302,0;-1.2159,-3.5867,0;-.2301,-3.4184,0;-5.2288,-1.2701,0;-1.859,-2.8209,0;.1161,-2.4746,0;-4.2385,-1.4423,0;-1.5128,-1.8772,0;-8.6878,-9.0354,0;2.3337,3.0111,0;1.6277,-3.3564,0;.3193,5.2482,0;2.6938,1.3169,0;2.5942,6.6066,0;-.9093,5.7557,0;5.5374,-.3596,0;-4.8172,2.5133,0;.9485,7.1467,0;-6.9583,-3.0226,0;-1.7164,4.2232,0;4.3785,-1.6468,0;-3.0851,2.5208,0;-3.5897,-.6746,0;-.5236,-1.6993,0;-6.9454,-9.0278,0;-.8675,1.5032,0;-6.451,1.3076,0;-7.0847,-1.2074,0;-2.7327,-4.4594,0;-.2378,-5.1684,0;2.4915,-3.8602,0;-1.5143,-.8772,0;-8.6907,-8.0354,0;-5.2263,-3.0201,0;-3.3732,-1.9436,0;-5.6557,-6.2714,0;-5.648,-7.7708,0;-8.2561,-6.2777,0;.8677,-.9978,0;.868,2.0138,0;2.4655,4.8077,0;-7.3888,-4.7733,0;-5.6568,-4.7707,0;3.4919,2.3719,0;3.1268,-.5625,0;2.4904,-.7693,0;.2632,3.2781,0;.8752,3.0802,0;-.2927,3.8959,0;3.6573,.8369,0;-3.4495,.357,0;-4.7622,.9097,0;-5.8931,.0517,0;-1.0465,-4.0571,0;.262,-3.5069,0;-5.7212,-1.3572,0;-2.1806,-3.2038,0;.4399,-2.0937,0;-4.4093,-1.9122,0;-2.0052,-1.7901,0;-8.1878,-9.0339,0;-9.1878,-9.0368,0;-8.6863,-9.5354,0;1.9621,2.6765,0;2.7052,3.3457,0;1.3758,-3.7883,0;1.8796,-2.9245,0;-6.5109,-9.2752,0;-.869,2.0032,0;-6.4532,1.8076,0;-7.518,-.9581,0;-2.7335,-4.9594,0;.1941,-5.4203,0;2.4892,-4.3602,0; |
| Duplicates | ChEBI3530_p0_t1;ChEBI3530_p7_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3530_p0_t1.sdf |