CompChem-Database: details for selected entry

ChEBI27877_s0_p0 (7887)

FormulaC37H61N7O21
MW939.92
InChIKeyBLHSZJFFDPSTHR-QZPKNMBUNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms65
Number_Rings2
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain3
Chiral_Centers16
ONatoms28
HB_Donor15
HB_Acceptor17
OpenEye_HB_Donors16
OpenEye_HB_Acceptors19
Lipinski_HB_Donors15
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-10.81
logP-4.1405
PSA450.59
MR211.927
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-974.19215
PM7_Total_Energy_ev-12877.13593
PM7_Electronic_Energy_ev-175260.56829
PM7_Dipole_Debye6.7712
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.573
PM7_LUMO_Energy_ev-0.082
PM7_COSMO_Area_square_ang756.91
PM7_COSMO_Volue_cubic_ang1088.95
PM7_Electron_Affinity_ev0.082
PM7_Ionization_Energy_ev9.573
PM7_Energy_Gap_ev9.491
PM7_Global_Hardness_ev4.7455
PM7_Global_Softness_ev0.21072595090085344
PM7_Chemical_Potential_ev-4.8275
PM7_Electronigativity_ev4.8275
PM7_Back_Donation_Energy_ev-1.186375
PM7_Electrophilicity_ev2.4554584606469287
OPENEYE_Name(2~{R},6~{S})-6-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-2-amino-7-[[(1~{R})-1-carboxyethyl]amino]-7-oxo-heptanoic acid
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C)C)CO)O)O
Canonical_SMILESOC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C
InChI1/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/f/h39-44,55,57,59H
InChI_3D1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36-,37-/m0/s1
AuxInfo1/1/N:22,24,23,20,21,29,31,30,28,25,26,27,32,35,34,1,2,37,33,36,16,17,3,10,11,14,12,15,13,4,6,5,7,9,8,18,19,38,42,43,39,40,41,44,62,63,45,46,47,60,59,48,50,49,51,56,53,58,52,57,61,65,55,54,64/E:(55,56)(57,58)(59,60)/F:22,24,23,20,21,29,31,30,28,25,26,27,32,35,34,1,2,37,33,36,16,17,3,10,11,14,12,15,13,4,6,5,7,9,8,18,19,38,42,43,39,40,41,44,62,63,45,46,47,60,59,48,50,49,56,51,58,53,57,52,61,65,55,54,64/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s11;s12;s13;s14;s15;s11;s10;s1;s2;;;;s3;s16;s17;s25;;s29;s29;s4s22;s5s30;s6s23;s7s24;s8s28;s9s31;s37;s1s10;s2s11;s3s33;s6s32;s5s35;s4s36;d1;d2;d3;d4;d5;d6;d7;d8;d9;s16s19;s17s18;s7;s8;s9;s12;s14;s18;s26;s27;s15s19;s13s34;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s38;s39;s40;s41;s42;s43;s44;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-.8186,-1.9129,0;-6.8842,-.811,0;-4.6598,-8.1169,0;-3.8619,-4.0476,0;-2.5594,-9.266,0;-3.917,-1.6541,0;-.755,-10.8396,0;-6.171,-5.3391,0;-3.0171,-12.395,0;-.8675,.4975,0;-5.3098,1.0147,0;;-4.4408,.5198,0;.8675,.4975,0;-3.5748,1.0198,0;.8675,1.5027,0;-3.5777,2.025,0;-5.3127,2.0199,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-7.2217,-1.7524,0;-5.1505,-2.518,0;-2.3874,-.3655,0;.0538,-9.6796,0;-4.8354,-7.1325,0;1.4725,3.1448,0;-2.9775,3.6689,0;-5.011,-6.148,0;-4.3527,-10.6016,0;-4.5283,-9.6172,0;-4.1771,-11.5861,0;-4.5062,-3.2828,0;-3.5438,-9.4416,0;-3.1522,-1.0098,0;-.9306,-9.8552,0;-5.1865,-5.1635,0;-4.0015,-12.5705,0;-3.826,-13.555,0;-1.4629,-1.1481,0;-5.9003,-.6326,0;-3.7194,-8.4571,0;-3.7414,-2.6385,0;-1.9151,-10.0308,0;-4.2021,-4.988,0;.1659,-1.7374,0;-7.5308,-.0481,0;-5.4246,-8.7612,0;-2.8774,-3.872,0;-2.2192,-8.3256,0;-4.8574,-1.3139,0;-1.5198,-11.4839,0;-6.8153,-4.5743,0;-2.6769,-11.4546,0;0,2.0104,0;-4.4467,2.5302,0;.1853,-11.1798,0;-6.5112,-6.2795,0;-2.3728,-13.1597,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.0346,1.7076,0;1.8182,4.0831,0;-2.6346,4.6083,0;-1.852,1.3271,0;-3.7965,-.245,0;-1.36,.5838,0;-5.8025,1.0997,0;-.321,-.3833,0;-4.7607,.1355,0;1.0376,.0273,0;-3.4033,.5502,0;1.3597,1.4149,0;-3.0852,1.9387,0;-5.487,2.4886,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-7.6924,-1.5837,0;-6.751,-1.9211,0;-7.3904,-2.2231,0;-4.7681,-2.1959,0;-5.5329,-2.8402,0;-5.4726,-2.1356,0;-2.0653,-.7479,0;-2.7096,.0169,0;-2.0051,-.0433,0;-.0339,-9.1874,0;.1416,-10.1718,0;.5461,-9.5918,0;-5.3276,-7.2203,0;-4.3431,-7.0447,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.4472,3.8404,0;-2.5079,3.4974,0;-5.5032,-6.2358,0;-4.5187,-6.0602,0;-3.8605,-10.5138,0;-4.845,-10.6894,0;-4.6161,-9.1249,0;-5.0205,-9.7049,0;-4.6694,-11.6739,0;-3.6849,-11.4983,0;-4.8886,-3.605,0;-3.456,-9.9338,0;-2.8301,-1.3921,0;-1.0184,-9.3629,0;-5.2743,-4.6713,0;-4.4938,-12.6583,0;-3.3558,-13.7251,0;-4.2084,-13.8772,0;-1.9551,-1.2359,0;-5.577,-1.0141,0;-3.337,-8.135,0;-3.2712,-2.8086,0;-2.0852,-10.5009,0;-3.8799,-5.3703,0;.2731,-11.672,0;-7.0034,-6.3673,0;-1.8806,-13.0719,0;1.6161,-1.2553,0;2.9122,.4164,0;-7.3579,2.0891,0;1.4983,4.4674,0;-2.9556,4.9916,0;
DuplicatesChEBI27877_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27877_s0_p0.sdf