CompChem-Database: details for selected entry

ChEBI37633_s0 (12135)

FormulaC71H122N2O42P2
MW1737.68
InChIKeyHYYPTQKNNHAOBO-SAJQHGGWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms239
Number_Heavy_Atoms117
Number_Rings7
Number_Bonds245
Rotat_Bonds65
Unbranched_Chain3
Chiral_Centers36
ONatoms44
HB_Donor24
HB_Acceptor26
OpenEye_HB_Donors24
OpenEye_HB_Acceptors37
Lipinski_HB_Donors24
Lipinski_HB_Acceptors44
Lipinski_Violations3
XLogP30
XLogP-6.57
logP-5.9964
PSA704.7
MR392.967
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1977.96962
PM7_Total_Energy_ev-23499.19534
PM7_Electronic_Energy_ev-451049.34146
PM7_Dipole_Debye21.15839
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.701
PM7_LUMO_Energy_ev-1.148
PM7_COSMO_Area_square_ang1236.53
PM7_COSMO_Volue_cubic_ang2005.43
PM7_Electron_Affinity_ev1.148
PM7_Ionization_Energy_ev8.701
PM7_Energy_Gap_ev7.553
PM7_Global_Hardness_ev3.7765
PM7_Global_Softness_ev0.26479544551833706
PM7_Chemical_Potential_ev-4.9245
PM7_Electronigativity_ev4.9245
PM7_Back_Donation_Energy_ev-0.944125
PM7_Electrophilicity_ev3.2107374884151993
OPENEYE_Name[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [hydroxy-[(3~{S},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OCC[C@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=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[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C
InChI1/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/f/h72-73,96,98H
InChI_3D1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19+/t34-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66+,67-,68+,69-,70+,71+/m0/s1
AuxInfo1/1/N:46,47,48,49,50,53,51,52,54,55,56,57,1,58,2,59,3,60,4,68,69,70,62,61,64,63,66,67,65,5,6,7,8,71,9,10,33,32,35,34,37,38,36,11,12,21,20,22,23,24,13,14,16,15,17,18,28,27,29,26,25,19,30,31,39,40,43,41,42,45,44,72,73,100,99,102,101,103,104,74,75,92,91,93,94,95,85,86,88,87,89,90,97,96,98,77,106,76,105,112,114,80,78,82,81,83,84,79,108,109,107,110,111,113,115,117,116/E:(1,2)(96,97)(98,99)/F:46,47,48,49,50,53,51,52,54,55,56,57,1,58,2,59,3,60,4,68,69,70,62,61,64,63,66,67,65,5,6,7,8,71,9,10,33,32,35,34,37,38,36,11,12,21,20,22,23,24,13,14,16,15,17,18,28,27,29,26,25,19,30,31,39,40,43,41,42,45,44,72,73,100,99,102,101,103,104,74,75,92,91,93,94,95,85,86,88,87,89,90,97,96,98,106,77,105,76,112,114,80,78,82,81,83,84,79,108,109,107,110,111,113,115,117,116/E:(1,2)/rA:239cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;s11;s12;;;;;;s15;s16;s17;s18;s19;s13;s14;s15;s16;s19;s17;s18;s20;s21;s22;s23;s24;s25;s26;s11;s12;s27;s29;s28;s30;s31;s5;s5;s6;s7;s8;s9;s10;;s1;s2;s3;s4;s6s54;s7s55;s8s56;s32;s33;s34;s35;s36;s37;s38;s57;;s69;s53s68s69;s9s11;s10s12;d9;d10;;;s32s41;s36s42;s33s43;s34s44;s35s45;s37s39;s38s40;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s27;s28;s29;s61;s62;s63;s64;s66;s67;;;s19s45;s26s39;s25s42;s30s41;s31s44;s43s65;s40;s70;;d76s105s113s115;d77s106s114s115;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;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;s72;s73;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;/rC:-9.1704,21.1362,0;-7.6936,17.8469,0;-7.9211,14.2486,0;-8.1485,10.6502,0;-10.1117,21.4736,0;-8.635,18.1843,0;-7.1582,14.8951,0;-7.3856,11.2967,0;-.8186,-1.9129,0;-6.1459,-.6794,0;-.8675,.4975,0;-4.5714,1.1464,0;;-3.7025,.6515,0;11.581,6.5232,0;7.7537,-4.8832,0;9.7871,1.4293,0;6.8065,5.9771,0;5.3113,.9776,0;12.4514,6.0309,0;6.8935,-5.3933,0;8.924,.9243,0;5.8225,6.1555,0;5.3172,-.0224,0;.8675,.4975,0;-2.8364,1.1515,0;10.7165,6.0206,0;7.7477,-3.8832,0;4.4452,1.4776,0;9.7871,2.4294,0;7.1494,5.0377,0;12.4574,5.0257,0;6.0186,-4.8985,0;8.052,1.4243,0;5.1749,5.3868,0;4.4481,-.5276,0;.8675,1.5027,0;-2.8394,2.1567,0;-.8675,1.5027,0;-4.5744,2.1516,0;10.7224,5.0154,0;3.5762,.9724,0;6.8727,-3.3883,0;8.915,2.9294,0;6.5018,4.2689,0;-10.8746,20.827,0;-10.2902,22.4575,0;-9.3978,17.5378,0;-6.2168,14.5577,0;-6.4443,10.9593,0;-1.1588,-2.8533,0;-6.4833,-1.6207,0;-8.597,7.5199,0;-8.9919,20.1522,0;-7.5151,16.863,0;-7.7426,13.2646,0;-7.97,9.6662,0;-8.8134,19.1683,0;-7.3366,15.879,0;-7.5641,12.2807,0;13.0721,3.3872,0;4.2914,-4.6167,0;7.7146,.4829,0;4.0552,6.7317,0;5.0947,-1.2904,0;1.4725,3.1448,0;-2.2392,3.8006,0;-7.7916,8.6823,0;-7.4346,6.7144,0;-7.2562,5.7305,0;-7.6131,7.6984,0;-1.4629,-1.1481,0;-5.1619,-.5009,0;.1659,-1.7374,0;-6.7924,.0835,0;-6.3638,.8107,0;-5.9153,3.9411,0;11.5929,4.5129,0;3.5732,-.0327,0;6.0037,-3.8935,0;8.0431,2.4294,0;5.5112,4.4396,0;0,2.0104,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-3.0582,-.1133,0;10.4495,7.8582,0;9.4746,-4.5657,0;11.5099,1.7367,0;7.7914,6.1498,0;13.037,7.68,0;8.0328,-6.7217,0;10.0555,-.4108,0;6.4274,7.7977,0;5.9222,-1.6645,0;9.7325,5.8421,0;8.0823,-2.9408,0;3.3177,2.8159,0;13.4234,2.451,0;3.3045,-4.4557,0;7.3772,-.4585,0;3.4154,7.5003,0;1.8182,4.0831,0;-1.8962,4.7399,0;-7.5262,1.6162,0;-7.8832,3.5841,0;5.9065,2.6233,0;-1.852,1.3271,0;2.5912,.7997,0;10.3823,4.075,0;8.273,3.6961,0;5.7413,-2.0533,0;-5.5583,1.9732,0;-7.0777,4.7465,0;-6.7207,2.7786,0;-6.5423,1.7947,0;-6.8992,3.7626,0;-8.7889,21.4594,0;-7.3122,18.1702,0;-8.3917,14.4173,0;-8.6192,10.8189,0;-1.36,.5838,0;-5.0642,1.2313,0;-.321,-.3833,0;-4.0224,.2672,0;11.8998,6.9085,0;7.9293,-5.3513,0;9.96,.9602,0;6.8079,6.4771,0;5.804,.8927,0;12.9444,5.9475,0;6.5759,-5.7795,0;8.6041,.54,0;5.3902,6.4068,0;5.8091,.0669,0;1.0376,.0273,0;-2.6649,.6819,0;10.5436,6.4897,0;8.2407,-3.9666,0;4.7662,1.8609,0;10.2795,2.3431,0;7.5824,5.2877,0;12.9491,5.1164,0;5.8527,-5.3702,0;7.559,1.5077,0;4.7404,5.1393,0;4.1294,-.9128,0;1.3597,1.4149,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-4.7486,2.6203,0;10.2297,5.1003,0;3.4047,1.4421,0;7.1915,-3.0031,0;9.236,3.3127,0;6.9348,4.019,0;-10.5513,20.4456,0;-11.1979,21.2085,0;-11.2561,20.5038,0;-10.7822,22.3683,0;-9.7982,22.5468,0;-10.3794,22.9495,0;-9.0746,17.1564,0;-9.7211,17.9192,0;-9.7793,17.2145,0;-6.3855,14.087,0;-6.0481,15.0284,0;-5.7461,14.389,0;-6.613,10.4886,0;-6.2756,11.43,0;-5.9736,10.7906,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-6.954,-1.452,0;-6.0127,-1.7894,0;-6.6521,-2.0914,0;-8.5078,7.0279,0;-8.6863,8.0119,0;-9.089,7.4306,0;-8.4999,20.2415,0;-9.4839,20.063,0;-8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DuplicatesChEBI37633_s0;ChEBI53022_s0;ChEBI61901_s0;ChEBI133994_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37633_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37633_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37633_s0.sdf