ChEBI2637_p0 (724) |
Formula | C22H43N5O13 |
MW | 585.61 |
InChIKey | LKCWBDHBTVXHDL-LELJVTLKNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 83 |
Number_Heavy_Atoms | 40 |
Number_Rings | 3 |
Number_Bonds | 85 |
Rotat_Bonds | 19 |
Unbranched_Chain | 3 |
Chiral_Centers | 16 |
ONatoms | 18 |
HB_Donor | 13 |
HB_Acceptor | 9 |
OpenEye_HB_Donors | 17 |
OpenEye_HB_Acceptors | 17 |
Lipinski_HB_Donors | 13 |
Lipinski_HB_Acceptors | 18 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | -7.42 |
logP | -5.2321 |
PSA | 331.94 |
MR | 128.992 |
ABS | 0.17 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -569.44532 |
PM7_Total_Energy_ev | -8053.03978 |
PM7_Electronic_Energy_ev | -85065.52898 |
PM7_Dipole_Debye | 5.60345 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.795 |
PM7_LUMO_Energy_ev | 0.49 |
PM7_COSMO_Area_square_ang | 514.13 |
PM7_COSMO_Volue_cubic_ang | 661.5 |
PM7_Electron_Affinity_ev | -0.49 |
PM7_Ionization_Energy_ev | 9.795 |
PM7_Energy_Gap_ev | 10.285 |
PM7_Global_Hardness_ev | 5.1425 |
PM7_Global_Softness_ev | 0.19445794846864364 |
PM7_Chemical_Potential_ev | -4.6525 |
PM7_Electronigativity_ev | 4.6525 |
PM7_Back_Donation_Energy_ev | -1.285625 |
PM7_Electrophilicity_ev | 2.1045946767136607 |
OPENEYE_Name | (2~{S})-4-amino-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-amino-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide |
SMILES | C(=O)(C(CCN)O)NC1CC(C(C(C1OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N |
Canonical_SMILES | NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O |
InChI | 1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/f/h27H |
InChI_3D | 1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 |
AuxInfo | 1/1/N:20,21,2,18,19,3,4,22,15,14,5,8,12,9,11,13,10,6,7,1,16,17,26,25,23,24,27,37,38,31,35,32,34,36,33,28,30,29,39,40/F:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s4;s5;s5;s6s7;;s11;s11;s8;s12;s9;s13;s15;s14;;s20;s1s20;s3;s5;s18;s21;s1s4;d1;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s19;s22;s6s17;s7s16;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.572,3.6666,0;2.133,5.7895,0;1.1501,5.9737,0;2.4704,4.8481,0;;.4979,5.2088,0;1.8182,4.0831,0;-.8675,.4975,0;.8675,.4975,0;.8287,4.2596,0;-2.5626,8.4663,0;-3.2181,7.711,0;-1.5797,8.2819,0;-.8675,1.5027,0;-2.8873,6.7618,0;.8675,1.5027,0;-1.2489,7.3327,0;-2.9183,5.0121,0;-2.5903,1.1954,0;5.8469,2.1257,0;6.4844,1.3552,0;5.2095,2.8961,0;1.7647,7.6122,0;1.1236,-1.3417,0;-2.936,4.0122,0;7.1219,.5848,0;3.586,3.4997,0;4.9205,4.6039,0;0,2.0104,0;-1.9011,6.5678,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8976,3.9727,0;-1.943,10.1029,0;-4.3218,9.0691,0;.1475,8.5637,0;-3.5748,1.0198,0;5.9799,3.5336,0;-.6137,6.5604,0;1.2132,2.441,0;2.626,5.8729,0;2.1374,6.2894,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;.062,4.9639,0;2.2497,3.8306,0;-1.36,.5838,0;1.0376,.0273,0;.8257,3.7596,0;-2.9919,8.7226,0;-3.6547,7.4674,0;-1.5738,8.7819,0;-1.0404,1.9719,0;-3.381,6.6827,0;1.3597,1.4149,0;-.813,7.5776,0;-3.4182,5.0209,0;-2.4184,5.0032,0;-2.5025,.7032,0;-2.6781,1.6877,0;6.2322,2.4444,0;5.4617,1.8069,0;6.0992,1.0365,0;6.8697,1.674,0;4.8242,2.5774,0;1.4471,7.9984,0;2.258,7.6942,0;1.6161,-1.2553,0;.9521,-1.8113,0;-3.3734,3.7699,0;-2.5075,3.7546,0;6.9477,.1161,0;7.6149,.6682,0;3.4117,3.0311,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.0733,3.5046,0;-2.2595,10.49,0;-4.8155,8.99,0;.3245,9.0313,0;-3.7449,.5497,0;5.8965,4.0266,0; |
Duplicates | ChEBI2637_p0;ChEBI2638_m1_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2637_p0.sdf |