CompChem-Database: details for selected entry

ChEBI34635_s0 (11130)

FormulaC63H122N2O21P
MW1274.63
InChIKeyUNKZFZXETDVKBY-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
XLogP9.91
logP6.6146
PSA352.35
MR333.638
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-979.04785
PM7_Total_Energy_ev-16134.10755
PM7_Electronic_Energy_ev-243526.57348
PM7_Dipole_Debye58.83466
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.547
PM7_LUMO_Energy_ev-3.967
PM7_COSMO_Area_square_ang1223.62
PM7_COSMO_Volue_cubic_ang1705.99
PM7_Electron_Affinity_ev3.967
PM7_Ionization_Energy_ev10.547
PM7_Energy_Gap_ev6.58
PM7_Global_Hardness_ev3.29
PM7_Global_Softness_ev0.303951367781155
PM7_Chemical_Potential_ev-7.257
PM7_Electronigativity_ev7.257
PM7_Back_Donation_Energy_ev-0.8225
PM7_Electrophilicity_ev8.003654863221884
OPENEYE_Name2-[[(2~{R},3~{R},4~{R},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]-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=CC(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)COP(=O)(O)OCC[N+](C)(C)C)OC3C(C(C(C(O3)CO)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[P@@](=O)(OCC[N+](C)(C)C)O)[C@@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@H](CO)[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(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/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(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/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:20,19,21,22,23,30,29,34,33,38,37,42,41,46,45,50,49,52,47,54,56,58,57,55,53,43,51,39,48,35,44,31,40,24,36,1,32,2,25,59,60,26,61,27,28,63,62,13,14,15,3,7,8,4,5,6,11,10,12,9,18,17,16,64,65,79,80,66,74,75,71,72,73,77,76,78,67,81,84,83,86,85,68,69,70,82,87/E:(3,4,5)(77,78)/F:20,19,21,22,23,30,29,34,33,38,37,42,41,46,45,50,49,52,47,54,56,58,57,55,53,43,51,39,48,35,44,31,40,24,36,1,32,2,25,59,60,26,61,27,28,63,62,13,14,15,3,7,8,4,5,6,11,10,12,9,18,17,16,64,65,79,80,66,74,75,71,72,73,77,76,78,81,67,84,83,86,85,68,69,70,82,87/E:(3,4,5)/CRV:65+1,78-1/rA:209cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s12;s11;;;;;;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;s14s18;s15s17;s4;s5;s6;s7;s8;s10;s11;s12;s26;s62;;s9s16;s17s27;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:-1.1612,13.9681,0;-.1757,14.1378,0;.505,10.9754,0;;3.8906,8.7922,0;.575,3.5579,0;-.8675,.4975,0;3.026,8.2897,0;1.5589,3.3794,0;.8675,.4975,0;3.8936,9.7922,0;.2321,4.4973,0;-.8675,1.5027,0;2.1555,8.7923,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;3.023,10.2949,0;-9.4779,23.9597,0;-15.6354,-2.4593,0;8.4486,4.4646,0;7.0402,4.5935,0;8.3197,3.0563,0;-1.8009,14.7366,0;-.2636,10.3356,0;-2.5903,1.1954,0;1.5601,7.1467,0;3.3261,2.8031,0;-8.8381,23.1911,0;-14.8668,-1.8195,0;-2.4407,15.5052,0;-1.0322,9.6959,0;-8.1984,22.4225,0;-14.0982,-1.1798,0;-3.0804,16.2738,0;-1.8008,9.0562,0;-7.5586,21.6539,0;-13.3296,-.54,0;-3.7202,17.0424,0;-2.5694,8.4164,0;-6.9189,20.8853,0;-12.561,.0997,0;-4.3599,17.811,0;-3.338,7.7767,0;-6.2791,20.1167,0;-11.7924,.7395,0;-4.9996,18.5796,0;-4.1066,7.1369,0;-5.6394,19.3482,0;-11.0239,1.3792,0;-4.8752,6.4972,0;-10.2553,2.019,0;-5.6437,5.8574,0;-9.4867,2.6587,0;-6.4123,5.2177,0;-8.7181,3.2985,0;-7.1809,4.5779,0;-7.9495,3.9382,0;6.9114,3.1852,0;6.1428,2.5454,0;1.7436,11.832,0;.4641,13.3692,0;1.1038,12.6006,0;.3352,11.9609,0;7.68,3.8249,0;1.4433,10.6296,0;3.8371,.6262,0;0,2.0104,0;2.1496,9.7975,0;1.8703,5.0953,0;1.1236,-1.3417,0;5.6143,9.0944,0;-.41,3.3852,0;-1.4629,-1.1481,0;4.1534,6.9513,0;1.8525,.6702,0;4.4937,11.4361,0;-.8914,5.839,0;-3.5748,1.0198,0;1.2326,14.009,0;5.2454,.4973,0;1.2132,2.441,0;1.2199,6.2064,0;2.3833,11.0634,0;3.9659,2.0345,0;5.3742,1.9057,0;4.6056,1.2659,0;-1.334,13.4989,0;-.0028,14.607,0;-.321,-.3833,0;4.0621,8.3225,0;.5735,3.0579,0;-1.36,.5838,0;2.705,7.9064,0;1.9912,3.1281,0;1.0376,.0273,0;4.3858,9.7044,0;-.201,4.2473,0;-1.0404,1.9719,0;1.6628,8.8772,0;2.6411,4.3955,0;1.3597,1.4149,0;.4467,5.516,0;3.3452,10.6772,0;-9.0936,24.2796,0;-9.8622,23.6398,0;-9.7977,24.344,0;-15.3155,-2.8435,0;-15.9553,-2.075,0;-16.0197,-2.7791,0;8.1287,4.8489,0;8.7684,4.0803,0;8.8329,4.7845,0;7.4245,4.9134,0;6.6559,4.2736,0;6.7204,4.9778,0;7.9354,2.7364,0;8.704,3.3762,0;8.6396,2.672,0;-1.4166,15.0565,0;-2.1852,14.4168,0;.0562,9.9513,0;-.5835,10.7199,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.09,7.3168,0;2.0303,6.9766,0;3.7104,3.123,0;2.9419,2.4832,0;-9.2224,22.8712,0;-8.4538,23.511,0;-15.1867,-1.4352,0;-14.5469,-2.2038,0;-2.0564,15.8251,0;-2.825,15.1854,0;-.7123,9.3116,0;-1.3521,10.0802,0;-8.5827,22.1026,0;-7.8141,22.7424,0;-14.4181,-.7955,0;-13.7783,-1.5641,0;-2.6961,16.5937,0;-3.4647,15.9539,0;-1.4809,8.6719,0;-2.1207,9.4404,0;-7.9429,21.3341,0;-7.1743,21.9738,0;-13.6495,-.1557,0;-13.0098,-.9243,0;-3.3359,17.3623,0;-4.1044,16.7225,0;-2.2495,8.0321,0;-2.8893,8.8007,0;-7.3032,20.5655,0;-6.5346,21.2052,0;-12.8809,.484,0;-12.2412,-.2846,0;-3.9756,18.1309,0;-4.7442,17.4911,0;-3.0181,7.3924,0;-3.6579,8.161,0;-6.6634,19.7969,0;-5.8948,20.4366,0;-12.1123,1.1238,0;-11.4726,.3552,0;-4.6153,18.8994,0;-5.3839,18.2597,0;-3.7867,6.7526,0;-4.4264,7.5212,0;-6.0237,19.0283,0;-5.2551,19.668,0;-11.3437,1.7635,0;-10.704,.9949,0;-4.5553,6.1129,0;-5.195,6.8815,0;-10.5751,2.4033,0;-9.9354,1.6347,0;-5.3239,5.4731,0;-5.9636,6.2417,0;-9.8066,3.043,0;-9.1668,2.2744,0;-6.0925,4.8334,0;-6.7322,5.602,0;-9.038,3.6827,0;-8.3982,2.9142,0;-6.861,4.1936,0;-7.5008,4.9622,0;-8.2694,4.3225,0;-7.6296,3.5539,0;7.2313,2.8009,0;6.5915,3.5694,0;6.4627,2.1611,0;5.8229,2.9297,0;2.1278,12.1519,0;1.3593,11.5122,0;.0798,13.0493,0;1.4881,12.9205,0;-.1339,12.1337,0;.9521,-1.8113,0;5.9353,8.711,0;-.5815,2.9156,0;-1.9551,-1.2359,0;3.9833,6.4811,0;2.1735,.2869,0;4.9862,11.5224,0;-1.38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DuplicatesChEBI34635_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34635_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34635_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34635_s0.sdf