CompChem-Database: details for selected entry

ChEBI34636_s0 (11131)

FormulaC63H122N2O21P
MW1274.63
InChIKeyNOMMSPDMDKUROE-MZTFKCATNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms209
Number_Heavy_Atoms87
Number_Rings3
Number_Bonds211
Rotat_Bonds63
Unbranched_Chain21
Chiral_Centers17
ONatoms23
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors23
Lipinski_Violations4
XLogP30
XLogP9.57
logP6.6146
PSA352.35
MR333.638
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-971.40643
PM7_Total_Energy_ev-16133.70128
PM7_Electronic_Energy_ev-258440.32562
PM7_Dipole_Debye27.73565
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.958
PM7_LUMO_Energy_ev-3.797
PM7_COSMO_Area_square_ang1185.02
PM7_COSMO_Volue_cubic_ang1721.89
PM7_Electron_Affinity_ev3.797
PM7_Ionization_Energy_ev10.958
PM7_Energy_Gap_ev7.161
PM7_Global_Hardness_ev3.5805
PM7_Global_Softness_ev0.27929060187124705
PM7_Chemical_Potential_ev-7.3775
PM7_Electronigativity_ev7.3775
PM7_Back_Donation_Energy_ev-0.895125
PM7_Electrophilicity_ev7.600545489456779
OPENEYE_Name2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E},2~{S},3~{R})-2-(docosanoylamino)-3-hydroxy-octadec-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=CC(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)COP(=O)(O)OCC[N+](C)(C)C)O)O)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI1/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p+1/fC63H122N2O21P/h64,77H/q+1
InChI_3D1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1
AuxInfo1/2/N:20,19,21,22,23,30,29,34,33,38,37,42,41,46,45,50,49,52,47,54,56,58,57,55,53,43,51,39,48,35,44,31,40,24,36,1,32,2,25,59,60,61,27,26,28,63,62,14,13,15,3,9,7,8,6,4,5,12,10,11,18,16,17,64,65,80,66,76,74,75,73,71,72,79,77,78,67,81,84,83,82,86,85,70,68,69,87/E:(3,4,5)(77,78)/F:20,19,21,22,23,30,29,34,33,38,37,42,41,46,45,50,49,52,47,54,56,58,57,55,53,43,51,39,48,35,44,31,40,24,36,1,32,2,25,59,60,61,27,26,28,63,62,14,13,15,3,9,7,8,6,4,5,12,10,11,18,16,17,64,65,80,66,76,74,75,73,71,72,79,77,78,81,67,84,83,82,86,85,70,68,69,87/E:(3,4,5)/CRV:65+1,78-1/rA:209cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s4;s5;s6;s4;s5;s6;s7;s9;s8;s10;s11;s12;;;;;;s1;s3;s13;s14;s15;s19;s20;s24;s25;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46;s48;s50;s51;s52;s53;s54;s55;s56s57;;s59;;s2;s61s62;s3s63;s21s22s23s59;d3;;s13s16;s15s17;s14s18;s4;s5;s6;s7;s8;s9;s10;s11;s12;s62;;s17s26;s16s27;s18s61;s28;s60;d67s81s85s86;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;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;s63;s64;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;/rC:7.7311,8.5478,0;7.3909,7.6074,0;6.5379,5.9316,0;;-6.2943,.8339,0;.8369,6.1393,0;-.8675,.4975,0;-6.3031,1.8339,0;1.1743,5.198,0;.8675,.4975,0;-5.4268,.3365,0;1.479,6.906,0;-.8675,1.5027,0;2.1639,5.0215,0;-5.4356,2.3417,0;.8675,1.5027,0;-4.5592,.8443,0;2.4686,6.7295,0;10.8226,-3.0902,0;10.2252,-14.7421,0;-4.0638,8.4393,0;-4.1759,7.0295,0;-5.4735,8.5514,0;8.7155,8.7234,0;6.7135,4.9472,0;-2.5903,1.1954,0;1.5589,3.3794,0;-6.571,3.6734,0;10.647,-2.1057,0;10.0496,-13.7576,0;8.8911,7.7389,0;6.8891,3.9627,0;10.4714,-1.1212,0;9.874,-12.7732,0;9.0667,6.7545,0;7.0647,2.9783,0;10.2958,-.1368,0;9.6984,-11.7887,0;9.2423,5.77,0;7.2403,1.9938,0;10.1202,.8477,0;9.5229,-10.8042,0;9.4179,4.7855,0;7.4158,1.0093,0;9.9446,1.8321,0;9.3473,-9.8198,0;9.5935,3.8011,0;7.5914,.0249,0;9.769,2.8166,0;9.1717,-8.8353,0;7.767,-.9596,0;8.9961,-7.8509,0;7.9426,-1.9441,0;8.8205,-6.8664,0;8.1182,-2.9285,0;8.6449,-5.8819,0;8.2938,-3.913,0;8.4693,-4.8975,0;-5.5857,7.1417,0;-6.3466,6.4929,0;4.4375,7.0807,0;6.4064,7.4319,0;5.422,7.2563,0;5.5975,6.2718,0;-4.8247,7.7905,0;7.3027,6.5759,0;-8.6295,4.5465,0;0,2.0104,0;-4.5592,1.8494,0;2.8161,5.7864,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-.2866,7.4811,0;-1.4629,-1.1481,0;-8.0241,1.5166,0;-.5502,4.9008,0;2.5912,.7997,0;-4.2953,-.9985,0;2.0792,8.5499,0;6.2308,8.4163,0;-8.5174,5.9562,0;-3.5748,1.0198,0;1.2132,2.441,0;3.453,6.9051,0;-7.2198,4.4343,0;-7.1076,5.8441,0;-7.8686,5.1953,0;7.4089,8.9302,0;7.713,7.2251,0;-.321,-.3833,0;-6.7873,.9174,0;.4031,5.8906,0;-1.36,.5838,0;-6.4774,2.3026,0;1.1729,4.698,0;1.0376,.0273,0;-5.7467,-.0478,0;1.046,7.156,0;-1.0404,1.9719,0;2.5955,4.7689,0;-5.118,2.7278,0;1.3597,1.4149,0;-4.3864,.3751,0;2.4686,7.2295,0;10.3303,-3.178,0;11.3148,-3.0024,0;10.9103,-3.5824,0;10.7174,-14.6543,0;9.733,-14.8299,0;10.313,-15.2343,0;-3.7394,8.0588,0;-3.6833,8.7637,0;-4.3882,8.8197,0;-3.7954,7.3539,0;-4.5564,6.7051,0;-3.8515,6.649,0;-5.854,8.227,0;-5.093,8.8758,0;-5.7979,8.9319,0;9.2078,8.8112,0;8.6277,9.2156,0;7.2057,5.035,0;6.2213,4.8594,0;-2.6781,1.6877,0;-2.5025,.7032,0;2.0281,3.2065,0;1.0898,3.5522,0;-6.9515,3.349,0;-6.1905,3.9977,0;11.1392,-2.0179,0;10.1547,-2.1935,0;9.5574,-13.8454,0;10.5418,-13.6699,0;8.3989,7.6511,0;9.3833,7.8267,0;7.3813,4.0505,0;6.3968,3.8749,0;10.9636,-1.0335,0;9.9791,-1.209,0;9.3818,-12.861,0;10.3663,-12.6854,0;8.5745,6.6667,0;9.5589,6.8423,0;7.5569,3.066,0;6.5724,2.8905,0;10.788,-.049,0;9.8036,-.2246,0;9.2062,-11.8765,0;10.1907,-11.7009,0;8.75,5.6822,0;9.7345,5.8578,0;7.7325,2.0816,0;6.748,1.906,0;10.6124,.9355,0;9.628,.7599,0;9.0306,-10.892,0;10.0151,-10.7165,0;8.9256,4.6977,0;9.9101,4.8733,0;7.9081,1.0971,0;6.9236,.9215,0;10.4369,1.9199,0;9.4524,1.7444,0;8.855,-9.9076,0;9.8395,-9.732,0;9.1012,3.7133,0;10.0857,3.8889,0;8.0837,.1127,0;7.0992,-.0629,0;10.2613,2.9044,0;9.2768,2.7288,0;8.6795,-8.9231,0;9.6639,-8.7475,0;8.2592,-.8718,0;7.2748,-1.0474,0;8.5039,-7.9386,0;9.4883,-7.7631,0;8.4348,-1.8563,0;7.4504,-2.0319,0;8.3283,-6.9542,0;9.3127,-6.7786,0;8.6104,-2.8407,0;7.6259,-3.0163,0;8.1527,-5.9697,0;9.1372,-5.7941,0;8.786,-3.8252,0;7.8015,-4.0008,0;7.9771,-4.9853,0;8.9616,-4.8097,0;-5.9101,7.5221,0;-5.2613,6.7612,0;-6.671,6.8733,0;-6.0223,6.1124,0;4.3497,7.5729,0;4.5253,6.5885,0;6.4942,6.9396,0;5.3342,7.7485,0;5.2152,5.9497,0;.9521,-1.8113,0;-7.3767,-.9027,0;-.7791,7.3947,0;-1.9551,-1.2359,0;-8.3485,1.897,0;-.7231,4.4316,0;2.9122,.4164,0;-4.464,-1.4692,0;1.7582,8.9332,0;5.7607,8.5864,0;-9.0091,5.8655,0;
DuplicatesChEBI34636_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34636_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34636_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34636_s0.sdf