CompChem-Database: details for selected entry

ChEBI16073_s0 (5379)

FormulaC71H118N2O17P2
MW1333.66
InChIKeyCALMUTCFVFZDOC-POFPGRGENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms210
Number_Heavy_Atoms92
Number_Rings2
Number_Bonds211
Rotat_Bonds52
Unbranched_Chain3
Chiral_Centers10
ONatoms19
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors12
Lipinski_HB_Donors9
Lipinski_HB_Acceptors19
Lipinski_Violations4
XLogP30
XLogP6.08
logP15.1617
PSA308.95
MR371.942
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-946.05539
PM7_Total_Energy_ev-16064.23042
PM7_Electronic_Energy_ev-301146.80746
PM7_Dipole_Debye2.64095
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.942
PM7_LUMO_Energy_ev-1.371
PM7_COSMO_Area_square_ang1023.31
PM7_COSMO_Volue_cubic_ang1826.62
PM7_Electron_Affinity_ev1.371
PM7_Ionization_Energy_ev8.942
PM7_Energy_Gap_ev7.571
PM7_Global_Hardness_ev3.7855
PM7_Global_Softness_ev0.2641658961828028
PM7_Chemical_Potential_ev-5.1565
PM7_Electronigativity_ev5.1565
PM7_Back_Donation_Energy_ev-0.946375
PM7_Electrophilicity_ev3.51201852463347
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)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)NC(=O)C
InChI1/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/f/h72-73,81,83H
InChI_3D1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71+/m1/s1
AuxInfo1/1/N:35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,1,60,2,61,3,62,4,63,5,64,6,65,7,66,8,67,9,68,10,69,11,59,70,71,12,13,14,15,16,17,18,19,20,21,22,23,24,31,32,25,26,29,27,28,30,33,34,72,73,83,84,74,75,82,80,81,77,86,76,85,89,78,79,87,88,90,92,91/E:(1,2)(81,82)(83,84)/F:35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,1,60,2,61,3,62,4,63,5,64,6,65,7,66,8,67,9,68,10,69,11,59,70,71,12,13,14,15,16,17,18,19,20,21,22,23,24,31,32,25,26,29,27,28,30,33,34,72,73,83,84,74,75,82,80,81,86,77,85,76,89,78,79,87,88,90,92,91/E:(1,2)/rA:210cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;;;;;s25;s26;s27;s28;s29;s30;s25;s26;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s49;s14s50;s15s51;s16s52;s17s53;s18s54;s19s55;s20s56;s21s57;s22s58;s31;s32;s23s25;s24s26;d23;d24;;;s31s33;s32s34;s27;s28;s29;s70;s71;;;s30s33;s34;s59;;d76s85s88s90;d77s86s89s90;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s80;s81;s82;s83;s84;s85;s86;/rC:-13.6544,-8.0223,0;-15.6505,-11.0249,0;-17.6467,-14.0274,0;-19.2489,-10.7974,0;-20.8511,-7.5674,0;-22.4533,-4.3374,0;-19.1641,-2.8606,0;-15.8748,-1.3839,0;-12.5856,.0929,0;-14.1878,3.3229,0;-10.5894,3.0955,0;-12.6704,-7.8439,0;-14.6666,-10.8464,0;-16.6628,-13.849,0;-19.5863,-11.7388,0;-21.1885,-8.5088,0;-22.7907,-5.2788,0;-19.5015,-3.802,0;-16.2122,-2.3252,0;-12.923,-.8484,0;-14.5252,2.3816,0;-11.2359,3.8584,0;-.8186,-1.9129,0;-6.8842,-.811,0;-.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;-.8675,1.5027,0;-5.3127,2.0199,0;-12.0239,-8.6068,0;-12.333,-6.9025,0;-14.0201,-11.6093,0;-16.0162,-14.6119,0;-20.5703,-11.9173,0;-22.1725,-8.6873,0;-23.7746,-5.4572,0;-18.8549,-4.5649,0;-15.5657,-3.0881,0;-12.2764,-1.6113,0;-15.5091,2.2031,0;-10.8985,4.7997,0;-1.1588,-2.8533,0;-7.2217,-1.7524,0;-13.9918,-8.9637,0;-15.9879,-11.9663,0;-18.2932,-13.2646,0;-19.8954,-10.0345,0;-21.4976,-6.8045,0;-21.4693,-4.1589,0;-18.1801,-2.6822,0;-14.8909,-1.2054,0;-13.2321,.8558,0;-13.2038,3.5014,0;-9.6054,3.2739,0;-14.3292,-9.9051,0;-16.3254,-12.9076,0;-18.9398,-12.5017,0;-20.542,-9.2717,0;-22.1442,-6.0417,0;-20.4854,-3.9805,0;-17.1962,-2.5037,0;-13.9069,-1.0269,0;-13.8786,1.6187,0;-12.2199,3.6799,0;1.4725,3.1448,0;-2.9775,3.6689,0;-1.4629,-1.1481,0;-5.9003,-.6326,0;.1659,-1.7374,0;-7.5308,-.0481,0;-7.1021,.6791,0;-7.816,4.6148,0;0,2.0104,0;-4.4467,2.5302,0;1.1236,-1.3417,0;-3.7965,-.245,0;2.5912,.7997,0;1.8182,4.0831,0;-2.6346,4.6083,0;-8.2646,1.4845,0;-6.6536,3.8094,0;-1.852,1.3271,0;-6.2967,1.8415,0;-8.6215,3.4524,0;-7.4591,2.6469,0;-7.2806,1.663,0;-7.6376,3.6309,0;-13.9776,-7.6409,0;-15.9738,-10.6435,0;-17.8154,-14.4981,0;-18.7569,-10.7082,0;-20.3591,-7.4782,0;-22.7766,-3.956,0;-19.4873,-2.4792,0;-16.1981,-1.0024,0;-12.0936,.1822,0;-14.511,3.7044,0;-10.7581,2.6248,0;-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;-1.0404,1.9719,0;-5.487,2.4886,0;-12.4053,-8.93,0;-11.6424,-8.2835,0;-11.7006,-8.9882,0;-11.8623,-7.0712,0;-12.8037,-6.7338,0;-12.1643,-6.4318,0;-14.4015,-11.9326,0;-13.6386,-11.286,0;-13.6968,-11.9907,0;-16.3977,-14.9351,0;-15.6348,-14.2886,0;-15.693,-14.9933,0;-20.481,-12.4092,0;-20.6595,-11.4253,0;-21.0622,-12.0065,0;-22.2617,-8.1953,0;-22.0832,-9.1792,0;-22.6644,-8.7765,0;-23.8639,-4.9653,0;-23.6854,-5.9492,0;-24.2666,-5.5465,0;-18.4735,-4.2416,0;-19.2364,-4.8881,0;-18.5317,-4.9463,0;-15.9471,-3.4114,0;-15.1842,-2.7648,0;-15.2424,-3.4695,0;-11.895,-1.2881,0;-12.6579,-1.9346,0;-11.9532,-1.9928,0;-15.5984,2.6951,0;-16.0011,2.1139,0;-15.4199,1.7111,0;-10.4278,4.631,0;-11.3692,4.9684,0;-10.7298,5.2704,0;-.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;-14.4625,-8.795,0;-13.5211,-9.1324,0;-16.4586,-11.7975,0;-15.5173,-12.135,0;-18.6747,-13.5878,0;-17.9118,-12.9413,0;-19.514,-9.7113,0;-20.2769,-10.3578,0;-21.1162,-6.4813,0;-21.8791,-7.1278,0;-21.5586,-3.667,0;-21.3801,-4.6509,0;-18.2693,-2.1902,0;-18.0909,-3.1741,0;-14.9801,-.7134,0;-14.8016,-1.6974,0;-12.8507,1.1791,0;-13.6135,.5325,0;-13.1146,3.0094,0;-13.2931,3.9934,0;-9.6947,3.7659,0;-9.5162,2.782,0;-13.8585,-10.0738,0;-14.7999,-9.7364,0;-15.8547,-13.0763,0;-16.796,-12.7389,0;-18.5583,-12.1784,0;-19.3212,-12.8249,0;-20.9234,-9.5949,0;-20.1605,-8.9484,0;-22.5256,-6.3649,0;-21.7627,-5.7184,0;-2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DuplicatesChEBI16073_s0;ChEBI132875_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16073_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16073_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16073_s0.sdf